FMO DATABASE

FMODB ID: 4374N

Calculation Name: 4L1N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L1N

Chain ID: A

ChEMBL ID:

UniProt ID: A0PXY7

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1640348.968996
FMO2-HF: Nuclear repulsion	1576254.992572
FMO2-HF: Total energy	-64093.976424
FMO2-MP2: Total energy	-64282.826482

3D Structure

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:80:ASP)

Summations of interaction energy for fragment #1(A:80:ASP)

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.
-149.488	-154.668	26.917	-13.767	-7.971	0.1

Interaction energy analysis for fragmet #1(A:80:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.834 / q_NPA : -0.899

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	82	SER	0	-0.061	-0.061	1.551	-39.938	-46.630	26.864	-13.052	-7.121	0.096
4	A	83	LYS	1	0.966	0.976	4.119	-37.047	-36.861	0.006	-0.129	-0.063	0.001
5	A	84	LYS	1	0.896	0.951	7.318	-24.857	-24.857	0.000	0.000	0.000	0.000
6	A	85	MET	0	-0.016	0.005	9.343	-1.807	-1.807	0.000	0.000	0.000	0.000
7	A	86	PHE	0	0.029	0.019	11.451	-2.265	-2.265	0.000	0.000	0.000	0.000
8	A	87	LEU	0	-0.002	0.003	12.787	1.388	1.388	0.000	0.000	0.000	0.000
9	A	88	LYS	1	0.821	0.900	14.824	-18.349	-18.349	0.000	0.000	0.000	0.000
10	A	89	LYS	1	0.892	0.956	16.541	-15.369	-15.369	0.000	0.000	0.000	0.000
11	A	90	GLU	-1	-0.870	-0.939	20.206	14.817	14.817	0.000	0.000	0.000	0.000
12	A	91	LEU	0	-0.009	0.008	22.402	-0.441	-0.441	0.000	0.000	0.000	0.000
13	A	92	GLY	0	0.035	0.026	25.556	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	93	LYS	1	0.913	0.942	28.237	-10.949	-10.949	0.000	0.000	0.000	0.000
15	A	94	ASN	0	0.005	0.011	30.329	0.224	0.224	0.000	0.000	0.000	0.000
16	A	95	SER	0	-0.007	-0.001	28.333	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	96	LYS	1	0.963	0.956	29.296	-9.254	-9.254	0.000	0.000	0.000	0.000
18	A	97	PRO	0	0.013	0.031	27.310	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	98	THR	0	-0.101	-0.057	29.320	-0.391	-0.391	0.000	0.000	0.000	0.000
20	A	99	PHE	0	0.002	-0.004	30.655	-0.336	-0.336	0.000	0.000	0.000	0.000
21	A	100	ALA	0	0.037	0.023	26.856	0.311	0.311	0.000	0.000	0.000	0.000
22	A	101	THR	0	0.013	0.033	25.229	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	102	LYS	1	0.841	0.900	27.557	-9.923	-9.923	0.000	0.000	0.000	0.000
24	A	103	TRP	0	0.003	-0.011	23.157	0.499	0.499	0.000	0.000	0.000	0.000
25	A	104	LYS	1	0.866	0.939	22.227	-14.608	-14.608	0.000	0.000	0.000	0.000
26	A	105	ASN	0	0.001	-0.014	22.537	0.638	0.638	0.000	0.000	0.000	0.000
27	A	106	SER	0	-0.011	0.006	19.449	0.462	0.462	0.000	0.000	0.000	0.000
28	A	107	SER	0	-0.003	-0.013	19.984	-0.904	-0.904	0.000	0.000	0.000	0.000
29	A	108	ASN	0	0.038	0.029	19.221	-1.055	-1.055	0.000	0.000	0.000	0.000
30	A	109	ASN	0	-0.021	-0.009	22.806	-0.723	-0.723	0.000	0.000	0.000	0.000
31	A	110	LYS	1	0.798	0.917	19.876	-15.386	-15.386	0.000	0.000	0.000	0.000
32	A	111	PHE	0	0.028	0.004	17.274	-0.308	-0.308	0.000	0.000	0.000	0.000
33	A	112	SER	0	-0.011	-0.020	21.274	-0.458	-0.458	0.000	0.000	0.000	0.000
34	A	113	ALA	0	0.043	0.019	19.196	0.323	0.323	0.000	0.000	0.000	0.000
35	A	114	CYS	0	-0.060	-0.014	21.267	-0.632	-0.632	0.000	0.000	0.000	0.000
36	A	115	ILE	0	0.043	0.021	21.045	0.665	0.665	0.000	0.000	0.000	0.000
37	A	116	GLU	-1	-0.712	-0.861	23.349	10.406	10.406	0.000	0.000	0.000	0.000
38	A	117	GLY	0	0.001	-0.008	25.391	0.406	0.406	0.000	0.000	0.000	0.000
39	A	118	LYS	1	0.830	0.929	24.807	-12.327	-12.327	0.000	0.000	0.000	0.000
40	A	119	GLY	0	0.050	0.035	28.753	-0.189	-0.189	0.000	0.000	0.000	0.000
41	A	120	GLU	-1	-0.871	-0.945	29.342	10.052	10.052	0.000	0.000	0.000	0.000
42	A	121	ASN	0	-0.041	-0.034	29.084	0.385	0.385	0.000	0.000	0.000	0.000
43	A	122	ALA	0	0.003	0.004	25.530	0.238	0.238	0.000	0.000	0.000	0.000
44	A	123	LEU	0	-0.007	-0.007	27.474	0.309	0.309	0.000	0.000	0.000	0.000
45	A	124	GLU	-1	-0.921	-0.935	30.266	9.339	9.339	0.000	0.000	0.000	0.000
46	A	125	GLU	-1	-0.848	-0.920	29.293	10.501	10.501	0.000	0.000	0.000	0.000
47	A	126	GLY	0	0.033	0.024	28.296	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	127	VAL	0	-0.101	-0.056	22.228	0.358	0.358	0.000	0.000	0.000	0.000
49	A	128	GLY	0	0.013	0.020	23.650	-0.335	-0.335	0.000	0.000	0.000	0.000
50	A	129	LYS	1	0.787	0.862	20.907	-12.891	-12.891	0.000	0.000	0.000	0.000
51	A	130	ILE	0	-0.015	-0.002	15.878	-0.400	-0.400	0.000	0.000	0.000	0.000
52	A	131	TYR	0	-0.007	-0.020	19.431	0.044	0.044	0.000	0.000	0.000	0.000
53	A	132	ILE	0	-0.028	-0.012	16.064	0.110	0.110	0.000	0.000	0.000	0.000
54	A	133	LYS	1	0.855	0.941	20.314	-12.854	-12.854	0.000	0.000	0.000	0.000
55	A	134	ASN	0	-0.016	-0.016	21.028	0.060	0.060	0.000	0.000	0.000	0.000
56	A	135	LEU	0	-0.026	-0.029	22.614	-0.591	-0.591	0.000	0.000	0.000	0.000
57	A	136	LYS	1	0.865	0.940	24.534	-12.619	-12.619	0.000	0.000	0.000	0.000
58	A	137	GLU	-1	-0.764	-0.875	22.653	13.767	13.767	0.000	0.000	0.000	0.000
59	A	138	GLN	0	0.018	0.008	26.255	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	139	SER	0	-0.034	0.001	22.895	-0.508	-0.508	0.000	0.000	0.000	0.000
61	A	140	LYS	1	0.819	0.892	23.410	-10.748	-10.748	0.000	0.000	0.000	0.000
62	A	141	TRP	0	0.011	0.001	16.133	-0.881	-0.881	0.000	0.000	0.000	0.000
63	A	142	GLU	-1	-0.771	-0.866	20.039	13.295	13.295	0.000	0.000	0.000	0.000
64	A	143	LEU	0	-0.039	-0.015	13.348	0.621	0.621	0.000	0.000	0.000	0.000
65	A	144	ASP	-1	-0.795	-0.898	17.008	14.249	14.249	0.000	0.000	0.000	0.000
66	A	145	LEU	0	-0.028	-0.016	15.152	1.048	1.048	0.000	0.000	0.000	0.000
67	A	146	ASP	-1	-0.903	-0.950	15.295	17.647	17.647	0.000	0.000	0.000	0.000
68	A	147	GLN	0	-0.028	-0.028	16.900	0.705	0.705	0.000	0.000	0.000	0.000
69	A	148	ASP	-1	-0.881	-0.927	19.745	14.375	14.375	0.000	0.000	0.000	0.000
70	A	149	GLN	0	-0.023	-0.018	22.996	-0.456	-0.456	0.000	0.000	0.000	0.000
71	A	150	GLN	0	0.064	0.029	23.374	0.992	0.992	0.000	0.000	0.000	0.000
72	A	151	LYS	1	0.923	0.961	22.525	-13.657	-13.657	0.000	0.000	0.000	0.000
73	A	152	ASN	0	-0.009	0.017	19.402	-0.697	-0.697	0.000	0.000	0.000	0.000
74	A	153	THR	0	0.080	0.035	20.931	-0.317	-0.317	0.000	0.000	0.000	0.000
75	A	154	PRO	0	-0.055	-0.001	17.960	0.430	0.430	0.000	0.000	0.000	0.000
76	A	155	LYS	1	0.884	0.944	19.471	-13.068	-13.068	0.000	0.000	0.000	0.000
77	A	156	TYR	0	0.062	0.002	19.975	-0.847	-0.847	0.000	0.000	0.000	0.000
78	A	157	ILE	0	0.000	0.006	17.661	1.167	1.167	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.762	-0.874	17.721	13.838	13.838	0.000	0.000	0.000	0.000
80	A	159	TRP	0	-0.029	-0.006	15.840	1.628	1.628	0.000	0.000	0.000	0.000
81	A	160	PHE	0	-0.009	-0.001	10.973	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	161	ASP	-1	-0.812	-0.916	11.522	27.439	27.439	0.000	0.000	0.000	0.000
83	A	162	ASP	-1	-0.799	-0.900	14.951	16.549	16.549	0.000	0.000	0.000	0.000
84	A	163	ASN	0	-0.074	-0.043	11.744	-1.144	-1.144	0.000	0.000	0.000	0.000
85	A	164	ASN	0	-0.031	-0.034	8.613	4.597	4.597	0.000	0.000	0.000	0.000
86	A	165	LEU	0	0.036	0.024	11.735	-1.895	-1.895	0.000	0.000	0.000	0.000
87	A	166	MET	0	-0.040	-0.016	12.230	2.850	2.850	0.000	0.000	0.000	0.000
88	A	167	VAL	0	-0.002	-0.019	13.795	-1.547	-1.547	0.000	0.000	0.000	0.000
89	A	168	VAL	0	0.019	0.022	15.054	1.177	1.177	0.000	0.000	0.000	0.000
90	A	169	ILE	0	-0.031	-0.007	14.001	-0.617	-0.617	0.000	0.000	0.000	0.000
91	A	170	SER	0	0.040	0.027	18.094	0.112	0.112	0.000	0.000	0.000	0.000
92	A	171	ARG	1	0.916	0.936	21.640	-13.782	-13.782	0.000	0.000	0.000	0.000
93	A	172	ALA	0	-0.028	-0.037	24.212	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	173	HIS	0	-0.008	-0.005	25.748	-0.395	-0.395	0.000	0.000	0.000	0.000
95	A	174	GLY	0	-0.007	-0.003	28.956	0.279	0.279	0.000	0.000	0.000	0.000
96	A	175	THR	0	0.028	0.003	30.816	0.235	0.235	0.000	0.000	0.000	0.000
97	A	176	VAL	0	0.058	0.044	29.152	0.036	0.036	0.000	0.000	0.000	0.000
98	A	177	SER	0	-0.055	-0.025	26.187	0.211	0.211	0.000	0.000	0.000	0.000
99	A	178	GLN	0	-0.007	-0.010	26.489	0.304	0.304	0.000	0.000	0.000	0.000
100	A	179	GLY	0	0.027	-0.002	22.937	0.244	0.244	0.000	0.000	0.000	0.000
101	A	180	GLY	0	-0.052	-0.032	20.376	-0.319	-0.319	0.000	0.000	0.000	0.000
102	A	181	ILE	0	-0.042	0.002	14.017	0.035	0.035	0.000	0.000	0.000	0.000
103	A	182	LEU	0	0.020	0.023	14.384	0.049	0.049	0.000	0.000	0.000	0.000
104	A	183	TYR	0	0.058	0.003	9.922	1.244	1.244	0.000	0.000	0.000	0.000
105	A	184	LYS	1	0.932	0.978	6.473	-46.768	-46.768	0.000	0.000	0.000	0.000
106	A	185	VAL	0	-0.001	-0.009	8.025	4.740	4.740	0.000	0.000	0.000	0.000
107	A	186	ASN	0	0.030	0.032	7.321	-4.428	-4.428	0.000	0.000	0.000	0.000
108	A	187	ILE	0	-0.012	-0.013	9.367	-1.043	-1.043	0.000	0.000	0.000	0.000
109	A	188	GLU	-1	-0.837	-0.896	11.739	18.027	18.027	0.000	0.000	0.000	0.000
110	A	189	THR	0	0.015	-0.016	8.083	0.752	0.752	0.000	0.000	0.000	0.000
111	A	190	GLY	0	-0.006	-0.002	10.265	-0.513	-0.513	0.000	0.000	0.000	0.000
112	A	191	GLN	0	-0.045	-0.023	4.148	-9.144	-8.815	0.001	-0.119	-0.210	0.000
113	A	192	ALA	0	0.019	0.000	6.745	-0.132	-0.132	0.000	0.000	0.000	0.000
114	A	193	THR	0	0.031	0.007	3.503	3.373	4.370	0.046	-0.467	-0.577	0.003
115	A	194	GLU	-1	-0.844	-0.900	6.528	20.868	20.868	0.000	0.000	0.000	0.000
116	A	195	LEU	0	-0.093	-0.043	8.906	2.018	2.018	0.000	0.000	0.000	0.000
117	A	196	TYR	0	0.041	0.000	11.358	-1.178	-1.178	0.000	0.000	0.000	0.000
118	A	197	ASN	0	-0.006	-0.005	14.103	-1.746	-1.746	0.000	0.000	0.000	0.000
119	A	198	THR	0	0.004	-0.010	15.783	0.437	0.437	0.000	0.000	0.000	0.000
120	A	199	LYS	1	0.755	0.866	13.342	-22.537	-22.537	0.000	0.000	0.000	0.000
121	A	200	ASP	-1	-0.791	-0.900	19.619	11.909	11.909	0.000	0.000	0.000	0.000
122	A	201	ASN	0	-0.044	-0.022	23.061	0.188	0.188	0.000	0.000	0.000	0.000
123	A	202	LYS	1	0.921	0.950	24.491	-10.972	-10.972	0.000	0.000	0.000	0.000
124	A	203	LYS	1	0.878	0.969	23.533	-12.363	-12.363	0.000	0.000	0.000	0.000
125	A	204	GLN	0	0.011	0.020	22.360	0.859	0.859	0.000	0.000	0.000	0.000
126	A	205	VAL	0	-0.015	0.003	17.916	-0.329	-0.329	0.000	0.000	0.000	0.000
127	A	206	VAL	0	0.037	0.010	21.096	0.202	0.202	0.000	0.000	0.000	0.000
128	A	207	TYR	0	-0.033	-0.018	21.368	0.162	0.162	0.000	0.000	0.000	0.000
129	A	208	ALA	0	-0.006	-0.009	18.402	0.307	0.307	0.000	0.000	0.000	0.000
130	A	209	VAL	0	0.029	0.027	20.382	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	210	LYS	1	0.869	0.950	14.025	-20.864	-20.864	0.000	0.000	0.000	0.000
132	A	211	LYS	1	0.959	0.979	19.511	-13.459	-13.459	0.000	0.000	0.000	0.000
133	A	212	GLY	0	0.003	0.005	19.515	-0.184	-0.184	0.000	0.000	0.000	0.000
134	A	213	ASP	-1	-0.812	-0.909	16.282	17.633	17.633	0.000	0.000	0.000	0.000
135	A	214	LYS	1	0.849	0.924	16.533	-15.012	-15.012	0.000	0.000	0.000	0.000
136	A	215	ILE	0	-0.027	-0.030	14.020	0.105	0.105	0.000	0.000	0.000	0.000
137	A	216	ASP	-1	-0.811	-0.868	18.374	13.823	13.823	0.000	0.000	0.000	0.000
138	A	217	VAL	0	-0.048	-0.056	17.459	0.278	0.278	0.000	0.000	0.000	0.000
139	A	218	GLN	0	0.025	0.035	20.629	-0.375	-0.375	0.000	0.000	0.000	0.000
140	A	219	ILE	0	-0.049	-0.032	21.421	0.617	0.617	0.000	0.000	0.000	0.000
141	A	220	LEU	0	0.047	0.027	24.131	-0.443	-0.443	0.000	0.000	0.000	0.000
142	A	221	VAL	0	-0.070	-0.055	26.437	0.445	0.445	0.000	0.000	0.000	0.000
143	A	222	TYR	0	0.027	0.013	28.508	-0.417	-0.417	0.000	0.000	0.000	0.000
144	A	223	GLU	-1	-0.816	-0.889	30.906	10.164	10.164	0.000	0.000	0.000	0.000
145	A	224	ASP	-1	-0.882	-0.947	33.619	8.915	8.915	0.000	0.000	0.000	0.000
146	A	225	ASP	-1	-0.926	-0.969	31.691	10.504	10.504	0.000	0.000	0.000	0.000
147	A	226	ASP	-1	-0.909	-0.933	34.111	8.345	8.345	0.000	0.000	0.000	0.000
148	A	227	LEU	0	-0.137	-0.080	30.864	0.044	0.044	0.000	0.000	0.000	0.000
149	A	228	LEU	0	-0.015	-0.004	34.600	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	229	GLU	-1	-0.943	-0.956	36.301	8.246	8.246	0.000	0.000	0.000	0.000
151	A	230	SER	0	-0.031	-0.018	31.676	0.193	0.193	0.000	0.000	0.000	0.000
152	A	231	HIS	1	0.765	0.848	29.655	-10.691	-10.691	0.000	0.000	0.000	0.000
153	A	232	GLU	-1	-0.865	-0.927	28.630	11.605	11.605	0.000	0.000	0.000	0.000
154	A	233	GLU	-1	-0.911	-0.948	25.795	11.873	11.873	0.000	0.000	0.000	0.000
155	A	234	THR	0	0.033	-0.002	24.836	0.164	0.164	0.000	0.000	0.000	0.000
156	A	235	LYS	1	0.823	0.921	21.072	-13.165	-13.165	0.000	0.000	0.000	0.000
157	A	236	THR	0	0.027	0.004	20.816	0.458	0.458	0.000	0.000	0.000	0.000
158	A	237	ILE	0	-0.044	-0.012	14.075	0.125	0.125	0.000	0.000	0.000	0.000
159	A	238	THR	0	-0.005	-0.014	15.896	-0.575	-0.575	0.000	0.000	0.000	0.000
160	A	239	VAL	0	-0.048	-0.022	11.612	1.524	1.524	0.000	0.000	0.000	0.000
161	A	240	LYS	1	0.982	0.994	9.754	-23.728	-23.728	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:80:ASP)