FMO DATABASE

FMODB ID: 4JLGN

Calculation Name: 3L7W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DSR7

Base Structure: X-ray

Registration Date: 2023-09-22

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	106
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-831003.681312
FMO2-HF: Nuclear repulsion	788038.883314
FMO2-HF: Total energy	-42964.797997
FMO2-MP2: Total energy	-43092.476769

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: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.
-26.49	-19.892	18.298	-8.538	-16.358	-0.072

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 : 0 / q_Mulliken : -0.046 / q_NPA : -0.024

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

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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	TYR	0	0.016	0.002	3.208	-2.376	-0.603	0.132	-0.581	-1.324	0.002
4	A	4	PRO	0	0.014	0.009	2.223	-5.645	-4.543	2.268	-1.474	-1.896	-0.022
5	A	5	VAL	0	0.021	0.008	4.065	-0.101	0.045	-0.001	-0.015	-0.130	0.000
6	A	6	SER	0	0.017	0.010	6.474	0.166	0.166	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.069	0.014	10.127	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.034	0.010	12.879	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.045	0.026	8.427	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.008	-0.001	7.536	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.826	-0.895	11.168	-0.164	-0.164	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.018	0.018	12.312	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.023	0.005	7.968	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.008	-0.008	12.321	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.008	-0.014	13.960	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.044	0.022	14.660	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.046	-0.009	10.640	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.078	-0.049	15.283	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.056	-0.037	18.227	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.924	0.989	17.899	0.326	0.326	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.845	0.899	17.802	0.351	0.351	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.648	-0.790	19.755	-0.207	-0.207	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.032	0.001	16.858	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.008	0.001	17.000	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.051	0.010	15.499	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.026	-0.014	12.660	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.848	-0.930	12.345	-0.597	-0.597	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.026	0.018	11.836	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.057	-0.055	9.462	-0.218	-0.218	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.000	-0.014	7.688	-0.326	-0.326	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.005	0.012	7.504	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.002	-0.010	6.365	-0.249	-0.249	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.796	0.885	3.622	0.252	0.593	0.006	-0.065	-0.282	0.000
34	A	34	LEU	0	-0.015	0.005	2.426	-3.717	-3.676	2.830	-1.067	-1.804	-0.014
35	A	35	ILE	0	-0.013	-0.003	2.479	-2.190	-0.529	0.690	-0.617	-1.734	-0.003
36	A	36	ALA	0	-0.009	-0.006	2.327	-5.743	-3.108	3.554	-2.043	-4.146	-0.033
37	A	37	SER	0	0.046	0.017	2.351	-5.455	-6.616	8.787	-2.800	-4.827	-0.003
38	A	38	ILE	0	-0.020	-0.009	3.475	-0.154	-0.094	0.032	0.124	-0.215	0.001
39	A	39	LYS	1	1.005	1.003	6.679	-0.418	-0.418	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.676	-0.815	9.233	-0.602	-0.602	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.010	-0.014	11.766	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.055	-0.029	10.848	0.045	0.045	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.018	0.018	10.191	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.024	-0.003	12.335	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.005	0.000	15.228	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.029	0.030	12.660	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.017	0.008	14.873	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.958	0.982	17.387	0.110	0.110	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.809	0.889	18.941	0.114	0.114	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.019	0.005	16.470	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.790	-0.858	20.750	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.893	0.955	23.195	0.074	0.074	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.054	-0.028	23.515	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.034	0.021	25.437	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.021	0.005	21.763	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.002	0.003	18.253	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.033	0.019	22.942	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.065	-0.079	22.507	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.035	-0.017	25.086	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.004	0.001	25.372	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.016	0.000	25.413	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.856	-0.924	26.097	-0.146	-0.146	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.013	-0.006	21.718	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.025	-0.033	21.136	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.048	0.034	26.018	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.976	1.000	20.421	0.211	0.211	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.954	0.983	25.768	0.113	0.113	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.861	0.942	17.626	0.295	0.295	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.843	0.903	21.475	0.179	0.179	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.006	-0.017	20.813	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.007	0.000	18.798	0.029	0.029	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.899	0.932	21.252	0.138	0.138	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.015	0.026	20.534	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.029	-0.041	23.148	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.770	-0.876	25.915	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.036	-0.024	27.350	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.038	-0.002	23.697	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.970	-0.976	23.229	-0.123	-0.123	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.951	0.969	24.324	0.057	0.057	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.005	-0.002	20.634	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.018	0.008	17.979	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.001	0.022	20.033	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.006	0.003	21.496	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.011	0.004	16.988	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.021	-0.023	17.196	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.846	0.920	18.112	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.829	-0.918	18.445	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.003	0.004	9.177	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.043	-0.040	15.394	0.036	0.036	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.051	0.020	17.784	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.007	0.010	10.053	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.927	0.974	12.652	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.028	0.021	14.872	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.039	-0.025	17.848	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.005	-0.001	11.995	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.873	-0.935	14.635	0.279	0.279	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.004	-0.006	16.951	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.033	-0.014	18.226	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.033	-0.016	14.687	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.864	-0.911	18.156	0.166	0.166	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.035	-0.011	20.943	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.790	0.880	20.907	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.042	-0.006	21.210	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.857	0.908	21.841	-0.111	-0.111	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.000	0.007	25.691	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.946	-0.966	27.386	0.048	0.048	0.000	0.000	0.000	0.000

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