FMO DATABASE

FMODB ID: 3ZL1L

Calculation Name: 5LC4-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5LC4

Chain ID: A

ChEMBL ID:

UniProt ID: Q91VU0

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1525397.525707
FMO2-HF: Nuclear repulsion	1458476.559209
FMO2-HF: Total energy	-66920.966498
FMO2-MP2: Total energy	-67111.193275

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:56:TYR)

Summations of interaction energy for fragment #1(A:56:TYR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-37.472	-25.172	7.001	-6.256	-13.045	-0.041

Interaction energy analysis for fragmet #1(A:56:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.912

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	58	CYS	0	-0.040	-0.018	3.861	-2.252	-1.079	0.000	-0.481	-0.691	0.000
4	A	59	GLY	0	0.004	0.017	3.568	5.782	6.079	0.000	-0.073	-0.224	0.000
5	A	60	ILE	0	-0.037	-0.010	2.464	5.916	7.270	1.209	-0.635	-1.929	-0.005
6	A	61	SER	0	0.024	0.000	2.434	-22.072	-18.227	2.244	-2.843	-3.247	-0.041
7	A	62	LYS	1	0.940	0.963	2.659	23.266	26.260	1.649	-1.547	-3.096	-0.008
8	A	63	ALA	0	0.012	0.012	2.658	-3.526	-1.168	1.832	-0.676	-3.513	0.011
9	A	64	CYS	0	-0.013	0.000	4.043	3.265	3.544	0.067	-0.001	-0.345	0.002
10	A	65	PRO	0	0.037	0.020	6.768	-0.680	-0.680	0.000	0.000	0.000	0.000
11	A	66	GLU	-1	-0.805	-0.907	9.910	-17.939	-17.939	0.000	0.000	0.000	0.000
12	A	67	LYS	1	0.847	0.915	11.888	16.423	16.423	0.000	0.000	0.000	0.000
13	A	68	HIS	0	-0.038	-0.011	10.287	1.346	1.346	0.000	0.000	0.000	0.000
14	A	69	PHE	0	-0.011	0.009	9.666	-1.822	-1.822	0.000	0.000	0.000	0.000
15	A	70	ALA	0	-0.019	-0.011	5.386	-0.361	-0.361	0.000	0.000	0.000	0.000
16	A	71	PHE	0	0.040	-0.005	7.258	1.131	1.131	0.000	0.000	0.000	0.000
17	A	72	LYS	1	0.856	0.924	6.981	35.651	35.651	0.000	0.000	0.000	0.000
18	A	73	MET	0	-0.043	-0.014	9.752	0.596	0.596	0.000	0.000	0.000	0.000
19	A	74	ALA	0	-0.022	-0.006	13.353	-0.358	-0.358	0.000	0.000	0.000	0.000
20	A	75	SER	0	0.064	0.037	16.055	0.192	0.192	0.000	0.000	0.000	0.000
21	A	76	GLY	0	-0.029	-0.012	19.668	-0.472	-0.472	0.000	0.000	0.000	0.000
22	A	77	ALA	0	-0.021	-0.004	21.738	0.201	0.201	0.000	0.000	0.000	0.000
23	A	78	ALA	0	0.049	0.005	23.433	0.406	0.406	0.000	0.000	0.000	0.000
24	A	79	ASN	0	0.016	-0.003	26.748	-0.315	-0.315	0.000	0.000	0.000	0.000
25	A	80	VAL	0	-0.025	0.007	25.958	0.194	0.194	0.000	0.000	0.000	0.000
26	A	81	VAL	0	-0.013	-0.004	20.169	-0.179	-0.179	0.000	0.000	0.000	0.000
27	A	82	GLY	0	0.040	0.022	22.475	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	83	PRO	0	0.016	0.012	19.371	-0.756	-0.756	0.000	0.000	0.000	0.000
29	A	84	LYS	1	0.908	0.944	11.338	25.538	25.538	0.000	0.000	0.000	0.000
30	A	85	ILE	0	0.020	0.014	14.528	-0.546	-0.546	0.000	0.000	0.000	0.000
31	A	86	CYS	0	-0.091	-0.030	10.228	-1.034	-1.034	0.000	0.000	0.000	0.000
32	A	87	LEU	0	0.073	0.020	10.230	-0.934	-0.934	0.000	0.000	0.000	0.000
33	A	88	GLU	-1	-0.754	-0.882	8.327	-29.577	-29.577	0.000	0.000	0.000	0.000
34	A	89	ASP	-1	-0.862	-0.948	6.155	-49.078	-49.078	0.000	0.000	0.000	0.000
35	A	90	ASN	0	0.004	0.030	8.281	1.707	1.707	0.000	0.000	0.000	0.000
36	A	91	VAL	0	-0.017	-0.017	12.091	-0.466	-0.466	0.000	0.000	0.000	0.000
37	A	92	LEU	0	0.018	0.023	14.056	1.303	1.303	0.000	0.000	0.000	0.000
38	A	93	MET	0	-0.008	0.007	16.838	1.085	1.085	0.000	0.000	0.000	0.000
39	A	94	SER	0	-0.011	-0.014	16.611	-1.329	-1.329	0.000	0.000	0.000	0.000
40	A	95	GLY	0	0.074	0.036	18.750	0.634	0.634	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.013	-0.006	17.792	0.464	0.464	0.000	0.000	0.000	0.000
42	A	97	LYS	1	0.841	0.934	17.734	16.563	16.563	0.000	0.000	0.000	0.000
43	A	98	ASN	0	-0.005	0.004	20.530	0.485	0.485	0.000	0.000	0.000	0.000
44	A	99	ASN	0	-0.001	-0.016	20.779	0.085	0.085	0.000	0.000	0.000	0.000
45	A	100	VAL	0	-0.044	-0.011	20.787	-0.270	-0.270	0.000	0.000	0.000	0.000
46	A	101	GLY	0	0.033	0.014	24.111	0.355	0.355	0.000	0.000	0.000	0.000
47	A	102	ARG	1	0.818	0.888	26.396	9.258	9.258	0.000	0.000	0.000	0.000
48	A	103	GLY	0	-0.011	0.007	28.583	0.188	0.188	0.000	0.000	0.000	0.000
49	A	104	ILE	0	-0.030	-0.008	24.796	-0.489	-0.489	0.000	0.000	0.000	0.000
50	A	105	ASN	0	-0.017	-0.019	22.191	0.237	0.237	0.000	0.000	0.000	0.000
51	A	106	ILE	0	-0.016	-0.015	22.113	-0.445	-0.445	0.000	0.000	0.000	0.000
52	A	107	ALA	0	0.028	0.004	18.551	0.129	0.129	0.000	0.000	0.000	0.000
53	A	108	LEU	0	-0.010	0.013	20.369	-0.146	-0.146	0.000	0.000	0.000	0.000
54	A	109	VAL	0	0.022	0.000	15.607	-0.378	-0.378	0.000	0.000	0.000	0.000
55	A	110	ASN	0	0.076	0.041	19.039	0.401	0.401	0.000	0.000	0.000	0.000
56	A	111	GLY	0	0.024	0.010	17.984	-0.860	-0.860	0.000	0.000	0.000	0.000
57	A	112	LYS	1	0.874	0.932	18.624	12.019	12.019	0.000	0.000	0.000	0.000
58	A	113	THR	0	-0.021	-0.028	17.294	-0.314	-0.314	0.000	0.000	0.000	0.000
59	A	114	GLY	0	0.010	0.018	14.221	-1.020	-1.020	0.000	0.000	0.000	0.000
60	A	115	GLU	-1	-0.907	-0.945	15.090	-16.099	-16.099	0.000	0.000	0.000	0.000
61	A	116	VAL	0	-0.044	-0.035	17.065	0.267	0.267	0.000	0.000	0.000	0.000
62	A	117	ILE	0	-0.019	-0.003	19.262	0.447	0.447	0.000	0.000	0.000	0.000
63	A	118	ASP	-1	-0.770	-0.876	22.453	-11.359	-11.359	0.000	0.000	0.000	0.000
64	A	119	THR	0	-0.090	-0.046	20.704	-0.857	-0.857	0.000	0.000	0.000	0.000
65	A	120	LYS	1	0.864	0.918	23.526	11.940	11.940	0.000	0.000	0.000	0.000
66	A	121	PHE	0	0.012	0.013	25.069	-0.495	-0.495	0.000	0.000	0.000	0.000
67	A	122	PHE	0	0.038	0.025	27.154	0.358	0.358	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.725	-0.835	30.160	-9.640	-9.640	0.000	0.000	0.000	0.000
69	A	124	MET	0	-0.012	-0.005	30.717	0.381	0.381	0.000	0.000	0.000	0.000
70	A	125	TRP	0	0.047	0.033	32.789	0.151	0.151	0.000	0.000	0.000	0.000
71	A	126	GLY	0	-0.016	-0.016	35.039	0.305	0.305	0.000	0.000	0.000	0.000
72	A	127	GLY	0	-0.033	-0.010	35.519	0.235	0.235	0.000	0.000	0.000	0.000
73	A	128	ASP	-1	-0.829	-0.912	36.608	-7.922	-7.922	0.000	0.000	0.000	0.000
74	A	129	VAL	0	0.004	-0.003	34.399	-0.304	-0.304	0.000	0.000	0.000	0.000
75	A	130	ALA	0	0.005	0.006	35.715	-0.162	-0.162	0.000	0.000	0.000	0.000
76	A	131	PRO	0	0.039	0.008	34.931	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	132	PHE	0	0.005	0.006	27.953	-0.273	-0.273	0.000	0.000	0.000	0.000
78	A	133	ILE	0	-0.006	-0.013	32.034	-0.242	-0.242	0.000	0.000	0.000	0.000
79	A	134	GLU	-1	-0.957	-0.968	34.266	-8.513	-8.513	0.000	0.000	0.000	0.000
80	A	135	PHE	0	0.014	-0.004	25.657	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	136	LEU	0	-0.009	-0.009	27.966	-0.218	-0.218	0.000	0.000	0.000	0.000
82	A	137	LYS	1	0.828	0.905	30.418	8.197	8.197	0.000	0.000	0.000	0.000
83	A	138	THR	0	-0.078	-0.044	31.337	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	139	ILE	0	-0.017	0.013	25.760	-0.179	-0.179	0.000	0.000	0.000	0.000
85	A	140	GLN	0	0.027	0.014	27.620	0.161	0.161	0.000	0.000	0.000	0.000
86	A	141	ASP	-1	-0.864	-0.935	26.603	-10.615	-10.615	0.000	0.000	0.000	0.000
87	A	142	GLY	0	-0.080	-0.041	23.696	0.006	0.006	0.000	0.000	0.000	0.000
88	A	143	THR	0	-0.045	-0.028	22.187	-0.639	-0.639	0.000	0.000	0.000	0.000
89	A	144	VAL	0	0.006	-0.005	16.216	0.180	0.180	0.000	0.000	0.000	0.000
90	A	145	VAL	0	-0.021	-0.017	19.669	0.070	0.070	0.000	0.000	0.000	0.000
91	A	146	LEU	0	-0.012	-0.007	14.375	-0.425	-0.425	0.000	0.000	0.000	0.000
92	A	147	MET	0	-0.011	-0.007	18.834	0.601	0.601	0.000	0.000	0.000	0.000
93	A	148	ALA	0	0.004	-0.001	18.890	-0.619	-0.619	0.000	0.000	0.000	0.000
94	A	149	THR	0	0.059	0.038	20.974	0.314	0.314	0.000	0.000	0.000	0.000
95	A	150	TYR	0	-0.025	-0.012	22.928	-0.729	-0.729	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.881	-0.952	25.487	-9.673	-9.673	0.000	0.000	0.000	0.000
97	A	152	ASP	-1	-0.711	-0.837	28.738	-9.789	-9.789	0.000	0.000	0.000	0.000
98	A	153	GLY	0	-0.020	-0.004	28.080	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	154	ALA	0	0.022	-0.003	29.050	0.016	0.016	0.000	0.000	0.000	0.000
100	A	155	THR	0	-0.041	-0.046	32.010	0.278	0.278	0.000	0.000	0.000	0.000
101	A	156	LYS	1	0.782	0.885	34.925	8.599	8.599	0.000	0.000	0.000	0.000
102	A	157	LEU	0	-0.045	-0.006	30.356	0.074	0.074	0.000	0.000	0.000	0.000
103	A	158	THR	0	0.050	0.021	34.847	0.092	0.092	0.000	0.000	0.000	0.000
104	A	159	ASP	-1	-0.841	-0.942	35.788	-8.284	-8.284	0.000	0.000	0.000	0.000
105	A	160	GLU	-1	-0.902	-0.937	36.296	-8.203	-8.203	0.000	0.000	0.000	0.000
106	A	161	ALA	0	0.015	0.010	32.565	-0.193	-0.193	0.000	0.000	0.000	0.000
107	A	162	ARG	1	0.841	0.906	31.670	9.056	9.056	0.000	0.000	0.000	0.000
108	A	163	ARG	1	0.966	0.994	31.618	7.998	7.998	0.000	0.000	0.000	0.000
109	A	164	LEU	0	0.025	0.016	31.335	-0.217	-0.217	0.000	0.000	0.000	0.000
110	A	165	ILE	0	-0.022	-0.019	26.181	-0.377	-0.377	0.000	0.000	0.000	0.000
111	A	166	ALA	0	0.014	0.004	27.014	-0.450	-0.450	0.000	0.000	0.000	0.000
112	A	167	GLU	-1	-0.969	-0.983	28.353	-9.436	-9.436	0.000	0.000	0.000	0.000
113	A	168	LEU	0	-0.058	-0.019	24.545	-0.197	-0.197	0.000	0.000	0.000	0.000
114	A	169	GLY	0	0.022	0.000	23.901	-0.647	-0.647	0.000	0.000	0.000	0.000
115	A	170	SER	0	-0.068	-0.018	24.595	-0.271	-0.271	0.000	0.000	0.000	0.000
116	A	171	THR	0	0.048	0.013	25.368	0.464	0.464	0.000	0.000	0.000	0.000
117	A	172	SER	0	0.025	-0.005	24.732	0.372	0.372	0.000	0.000	0.000	0.000
118	A	173	ILE	0	-0.015	0.014	27.269	0.197	0.197	0.000	0.000	0.000	0.000
119	A	174	THR	0	-0.029	-0.018	28.864	0.359	0.359	0.000	0.000	0.000	0.000
120	A	175	SER	0	-0.005	-0.004	30.048	0.211	0.211	0.000	0.000	0.000	0.000
121	A	176	LEU	0	-0.052	0.005	26.658	0.077	0.077	0.000	0.000	0.000	0.000
122	A	177	GLY	0	0.075	0.022	30.296	0.343	0.343	0.000	0.000	0.000	0.000
123	A	178	PHE	0	-0.060	-0.042	31.256	-0.299	-0.299	0.000	0.000	0.000	0.000
124	A	179	ARG	1	0.877	0.927	29.762	9.700	9.700	0.000	0.000	0.000	0.000
125	A	180	ASP	-1	-0.833	-0.876	27.719	-10.729	-10.729	0.000	0.000	0.000	0.000
126	A	181	ASN	0	-0.050	-0.045	23.138	-0.090	-0.090	0.000	0.000	0.000	0.000
127	A	182	TRP	0	0.019	-0.007	22.231	-0.129	-0.129	0.000	0.000	0.000	0.000
128	A	183	VAL	0	-0.005	-0.017	16.599	-0.251	-0.251	0.000	0.000	0.000	0.000
129	A	184	PHE	0	-0.015	-0.002	19.128	0.104	0.104	0.000	0.000	0.000	0.000
130	A	185	CYS	0	-0.008	-0.015	14.456	-0.314	-0.314	0.000	0.000	0.000	0.000
131	A	186	GLY	0	0.056	0.045	17.920	0.136	0.136	0.000	0.000	0.000	0.000
132	A	187	GLY	0	-0.018	-0.016	19.902	-0.611	-0.611	0.000	0.000	0.000	0.000
133	A	188	LYS	1	0.920	0.978	22.384	10.504	10.504	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.076	0.034	25.153	-0.208	-0.208	0.000	0.000	0.000	0.000
135	A	190	ILE	0	-0.082	-0.027	20.024	0.002	0.002	0.000	0.000	0.000	0.000
136	A	191	LYS	1	0.942	0.967	23.752	10.350	10.350	0.000	0.000	0.000	0.000
137	A	192	THR	0	0.029	0.019	20.192	-0.211	-0.211	0.000	0.000	0.000	0.000
138	A	193	LYS	1	0.951	0.963	21.635	12.523	12.523	0.000	0.000	0.000	0.000
139	A	194	SER	0	0.006	0.007	23.213	-0.215	-0.215	0.000	0.000	0.000	0.000
140	A	195	PRO	0	-0.003	0.004	23.119	-0.318	-0.318	0.000	0.000	0.000	0.000
141	A	196	PHE	0	0.000	-0.006	24.118	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	197	GLU	-1	-0.949	-0.983	25.475	-10.830	-10.830	0.000	0.000	0.000	0.000
143	A	198	GLN	0	0.033	0.010	25.548	-0.611	-0.611	0.000	0.000	0.000	0.000
144	A	199	HIS	0	-0.046	-0.025	26.478	0.315	0.315	0.000	0.000	0.000	0.000
145	A	200	ILE	0	0.057	0.035	26.704	-0.343	-0.343	0.000	0.000	0.000	0.000
146	A	201	LYS	1	0.908	0.958	26.678	10.278	10.278	0.000	0.000	0.000	0.000
147	A	202	ASN	0	0.029	0.021	29.462	0.082	0.082	0.000	0.000	0.000	0.000
148	A	203	ASN	0	0.009	-0.017	29.481	0.013	0.013	0.000	0.000	0.000	0.000
149	A	204	LYS	1	0.902	0.953	32.074	7.373	7.373	0.000	0.000	0.000	0.000
150	A	205	GLU	-1	-0.940	-0.954	29.868	-8.935	-8.935	0.000	0.000	0.000	0.000
151	A	206	THR	0	0.023	0.009	28.494	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	207	ASN	0	-0.089	-0.050	31.878	-0.298	-0.298	0.000	0.000	0.000	0.000
153	A	208	LYS	1	0.961	0.989	34.501	7.977	7.977	0.000	0.000	0.000	0.000
154	A	209	TYR	0	0.029	0.018	36.105	0.209	0.209	0.000	0.000	0.000	0.000
155	A	210	GLU	-1	-0.803	-0.900	38.297	-7.156	-7.156	0.000	0.000	0.000	0.000
156	A	211	GLY	0	-0.130	-0.063	38.325	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	212	TRP	0	-0.009	-0.013	37.229	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	213	PRO	0	0.006	0.012	32.498	0.050	0.050	0.000	0.000	0.000	0.000
159	A	214	GLU	-1	-0.945	-0.986	30.891	-8.932	-8.932	0.000	0.000	0.000	0.000
160	A	215	VAL	0	-0.024	-0.010	34.126	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	216	VAL	0	-0.015	-0.004	29.542	-0.158	-0.158	0.000	0.000	0.000	0.000
162	A	217	GLU	-1	-0.921	-0.957	32.051	-8.299	-8.299	0.000	0.000	0.000	0.000
163	A	218	MET	0	-0.069	-0.037	29.192	-0.550	-0.550	0.000	0.000	0.000	0.000
164	A	219	GLU	-1	-0.943	-0.952	30.812	-8.984	-8.984	0.000	0.000	0.000	0.000
165	A	220	GLY	0	0.002	-0.013	30.100	-0.435	-0.435	0.000	0.000	0.000	0.000
166	A	221	CYS	0	-0.045	-0.013	30.220	0.393	0.393	0.000	0.000	0.000	0.000
167	A	222	ILE	0	0.018	0.001	30.467	-0.323	-0.323	0.000	0.000	0.000	0.000
168	A	223	PRO	0	-0.011	-0.008	29.241	0.210	0.210	0.000	0.000	0.000	0.000
169	A	224	GLN	0	0.011	0.016	32.368	0.102	0.102	0.000	0.000	0.000	0.000
170	A	225	LYS	1	0.918	0.956	34.854	7.910	7.910	0.000	0.000	0.000	0.000
171	A	226	GLN	-1	-0.923	-0.956	36.535	-7.738	-7.738	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:TYR)