FMO DATABASE

FMODB ID: 4Y88N

Calculation Name: 3LWZ-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LWZ

Chain ID: C

ChEMBL ID:

UniProt ID: Q8ZAX1

Base Structure: X-ray

Registration Date: 2025-10-05

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1336168.951993
FMO2-HF: Nuclear repulsion	1279896.238655
FMO2-HF: Total energy	-56272.713337
FMO2-MP2: Total energy	-56438.918274

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:1:MET)

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

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.
-139.528	-136.705	-0.002	-1.133	-1.688	-0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.898

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	3	ASP	-1	-0.855	-0.922	3.497	-43.381	-40.932	-0.001	-1.100	-1.348	-0.004
70	A	70	ASN	0	-0.096	-0.052	4.487	-5.804	-5.495	0.000	-0.031	-0.278	0.000
72	A	72	ASP	-1	-0.811	-0.900	4.823	-36.521	-36.456	-0.001	-0.002	-0.062	0.000
4	A	4	LYS	1	0.783	0.905	5.698	29.537	29.537	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.027	0.016	6.552	-3.133	-3.133	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.022	-0.009	7.154	3.998	3.998	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.017	-0.001	8.627	0.381	0.381	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.007	0.012	11.448	0.415	0.415	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.017	-0.009	13.695	0.934	0.934	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.001	-0.009	16.825	0.190	0.190	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.013	-0.005	19.804	0.794	0.794	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.087	0.038	23.616	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.008	0.004	26.069	0.122	0.122	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.053	-0.042	29.641	0.310	0.310	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	0.023	26.438	0.215	0.215	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.016	0.008	29.931	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.021	-0.005	30.965	0.157	0.157	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.027	0.005	29.623	0.313	0.313	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.068	0.042	33.629	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.092	-0.063	36.388	0.283	0.283	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.885	0.939	38.624	7.667	7.667	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.868	-0.944	40.619	-7.021	-7.021	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.069	0.035	40.512	0.055	0.055	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.964	-0.984	41.685	-6.715	-6.715	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.890	0.942	43.592	6.564	6.564	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.061	-0.021	38.577	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.005	0.022	37.851	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.018	-0.019	37.950	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.044	-0.003	31.403	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.008	-0.016	31.715	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.008	-0.016	25.568	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.022	0.013	26.600	-0.434	-0.434	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.823	-0.872	26.615	-10.006	-10.006	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.002	-0.002	24.992	-0.216	-0.216	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.009	21.376	-0.382	-0.382	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.014	-0.001	22.353	-0.419	-0.419	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.033	-0.024	23.478	-0.300	-0.300	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.002	0.003	19.328	-0.236	-0.236	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.895	-0.961	18.592	-15.939	-15.939	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.041	-0.013	19.121	-0.612	-0.612	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.032	-0.018	20.224	0.068	0.068	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.006	-0.008	15.759	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.033	-0.014	16.570	-0.625	-0.625	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.020	-0.003	17.818	-0.263	-0.263	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.083	-0.043	16.364	0.525	0.525	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.846	-0.898	13.378	-24.448	-24.448	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.025	-0.011	11.625	-2.065	-2.065	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.049	-0.024	9.673	1.034	1.034	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.020	-0.017	11.761	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.020	0.005	12.207	0.543	0.543	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.006	-0.004	14.901	0.941	0.941	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.030	0.004	18.488	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.033	-0.037	20.716	0.236	0.236	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.007	-0.012	24.192	0.093	0.093	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.005	-0.004	26.006	0.049	0.049	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.024	0.001	27.542	0.353	0.353	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.805	-0.874	25.722	-11.091	-11.091	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.045	0.019	24.137	-0.210	-0.210	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.034	0.025	22.635	-0.542	-0.542	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.008	-0.007	20.552	-0.724	-0.724	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.022	0.013	19.104	-0.738	-0.738	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.880	-0.944	18.453	-14.674	-14.674	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.017	-0.012	16.721	-1.488	-1.488	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.020	0.006	14.724	-1.348	-1.348	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.030	-0.022	13.745	-0.985	-0.985	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.045	-0.019	13.604	-0.218	-0.218	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.057	0.053	10.660	-2.064	-2.064	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.893	0.932	8.524	17.641	17.641	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.016	-0.009	5.270	-0.560	-0.560	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.016	0.006	5.690	0.478	0.478	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.013	-0.024	7.084	2.452	2.452	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.009	0.007	10.928	-0.419	-0.419	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.029	-0.008	14.057	0.923	0.923	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.052	0.013	17.357	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.038	0.030	20.238	0.693	0.693	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.016	0.009	23.607	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.048	0.006	25.133	0.335	0.335	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.011	-0.023	28.770	0.058	0.058	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.027	0.011	25.871	0.191	0.191	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.007	-0.006	26.784	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.057	-0.022	27.825	0.110	0.110	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.032	-0.026	30.128	0.151	0.151	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.034	-0.046	26.159	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.025	0.005	25.902	-0.328	-0.328	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.021	0.021	25.099	-0.315	-0.315	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.014	-0.010	21.155	-0.520	-0.520	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.787	0.861	20.838	10.286	10.286	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.858	-0.946	20.846	-11.782	-11.782	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.018	0.002	18.937	-0.488	-0.488	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.011	-0.014	15.968	-0.905	-0.905	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.043	-0.011	16.066	-0.685	-0.685	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.005	0.006	17.079	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.083	-0.048	11.756	-0.812	-0.812	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.094	-0.055	11.684	-1.401	-1.401	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.009	0.023	8.694	-0.540	-0.540	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.024	0.001	10.091	1.407	1.407	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.045	0.014	13.184	-0.542	-0.542	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.025	-0.004	15.971	0.681	0.681	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.748	-0.835	19.142	-11.122	-11.122	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.032	-0.017	20.468	0.316	0.316	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.045	-0.046	24.465	0.274	0.274	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.014	0.012	28.188	0.177	0.177	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.011	0.006	30.496	0.259	0.259	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.082	0.014	32.312	-0.276	-0.276	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.004	-0.011	31.043	0.244	0.244	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.046	0.019	32.812	0.230	0.230	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.060	-0.015	36.304	0.213	0.213	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.877	0.944	35.482	8.262	8.262	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.744	-0.849	39.607	-7.556	-7.556	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.048	0.013	38.853	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.020	-0.005	36.512	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.766	0.846	34.632	7.949	7.949	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.012	0.007	33.649	-0.239	-0.239	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.040	0.005	31.799	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.025	-0.022	27.483	-0.211	-0.211	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.007	0.014	27.052	0.213	0.213	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.010	0.012	21.923	-0.354	-0.354	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.042	-0.002	23.205	-0.198	-0.198	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.842	-0.884	24.884	-10.644	-10.644	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.045	-0.017	20.195	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.017	0.012	19.565	-0.646	-0.646	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.073	-0.035	15.784	0.193	0.193	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.008	-0.014	19.171	0.406	0.406	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.002	0.000	22.034	-0.277	-0.277	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.008	0.009	23.243	0.299	0.299	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.052	-0.027	26.337	0.056	0.056	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.022	-0.016	29.594	0.165	0.165	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.008	0.012	28.199	0.203	0.203	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.016	0.016	30.381	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.027	-0.003	28.056	-0.297	-0.297	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.859	-0.925	26.499	-10.718	-10.718	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.025	-0.013	25.764	-0.299	-0.299	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.014	-0.030	21.992	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.055	0.053	21.332	-0.989	-0.989	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.029	-0.006	21.660	-0.440	-0.440	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.020	0.017	19.948	-0.296	-0.296	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.022	0.014	15.613	-0.634	-0.634	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.040	-0.030	16.942	-0.634	-0.634	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.029	-0.013	18.089	-0.359	-0.359	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.005	-0.001	13.815	-0.254	-0.254	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.056	0.021	13.163	-0.710	-0.710	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.008	-0.001	13.908	-0.771	-0.771	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.844	0.922	14.964	14.772	14.772	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.004	0.000	8.521	0.219	0.219	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.032	10.383	-1.326	-1.326	0.000	0.000	0.000	0.000
148	A	148	LYS	0	-0.041	0.014	12.267	-1.948	-1.948	0.000	0.000	0.000	0.000

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