FMO DATABASE

FMODB ID: 7GNGK

Calculation Name: 1WV9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WV9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKN0

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-618229.554885
FMO2-HF: Nuclear repulsion	584195.766432
FMO2-HF: Total energy	-34033.788453
FMO2-MP2: Total energy	-34134.339408

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-212.742	-206.746	15.682	-8.553	-13.129	-0.078

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.947 / q_NPA : 0.978

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	4	VAL	0	0.040	0.023	1.781	-30.516	-28.122	8.723	-5.231	-5.887	-0.049
4	A	5	ARG	1	0.783	0.885	4.320	43.428	43.666	-0.001	-0.063	-0.174	0.000
5	A	6	PRO	0	0.038	-0.003	7.508	-2.067	-2.067	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.810	-0.905	9.977	-27.311	-27.311	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.834	-0.911	4.679	-53.182	-53.039	-0.001	-0.009	-0.134	0.000
8	A	9	LEU	0	-0.044	-0.013	6.451	-2.019	-2.019	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.010	-0.007	7.884	0.187	0.187	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.083	0.049	7.081	0.889	0.889	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.039	0.016	2.316	-4.787	-3.587	1.160	-0.714	-1.646	-0.009
12	A	13	LEU	0	-0.050	-0.029	6.053	2.518	2.518	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.985	-0.986	9.570	-20.110	-20.110	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.972	-0.987	5.842	-43.226	-43.226	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.023	0.008	9.576	0.916	0.916	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.047	-0.028	4.707	0.971	1.012	-0.001	-0.001	-0.039	0.000
17	A	18	LEU	0	-0.017	-0.005	8.180	2.589	2.589	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.004	0.007	9.373	-1.876	-1.876	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.021	0.005	10.843	2.385	2.385	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.759	-0.850	12.478	-17.861	-17.861	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.036	0.017	12.002	0.783	0.783	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.758	0.860	14.964	16.846	16.846	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.022	0.025	17.985	0.124	0.124	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.012	-0.026	21.115	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.778	-0.847	24.212	-11.578	-11.578	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.830	0.872	22.200	12.018	12.018	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.832	0.914	19.006	14.031	14.031	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.024	-0.009	22.025	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.011	-0.033	18.611	0.026	0.026	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.032	0.008	19.760	-0.338	-0.338	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.013	0.011	15.073	-0.694	-0.694	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.044	-0.002	14.077	0.741	0.741	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.046	-0.001	10.948	-0.996	-0.996	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.001	0.006	14.822	0.922	0.922	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.042	-0.020	14.025	-0.330	-0.330	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.873	-0.929	15.043	-16.451	-16.451	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.107	-0.069	16.086	-0.312	-0.312	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.022	0.005	15.298	0.878	0.878	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.018	0.004	15.738	-0.709	-0.709	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.063	0.031	13.825	0.085	0.085	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.894	-0.963	16.217	-13.329	-13.329	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.865	0.943	18.770	13.393	13.393	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.016	0.005	12.426	0.202	0.202	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.034	-0.011	16.020	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.779	0.899	17.344	12.104	12.104	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.053	0.035	17.639	0.365	0.365	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.870	-0.915	18.678	-11.706	-11.706	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.083	-0.081	15.068	0.185	0.185	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.038	0.013	18.412	0.567	0.567	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.007	0.029	12.516	-0.128	-0.128	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.018	0.025	15.020	0.099	0.099	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.806	0.890	13.411	17.249	17.249	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.851	0.931	11.282	24.384	24.384	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.046	0.020	6.142	1.017	1.017	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.023	-0.002	7.634	2.202	2.202	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.017	0.011	4.599	-2.916	-2.845	-0.001	-0.007	-0.064	0.000
57	A	58	LEU	0	0.022	0.013	6.936	4.791	4.791	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.003	-0.015	8.911	-1.789	-1.789	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.084	-0.013	11.330	2.234	2.234	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.738	-0.852	14.442	-15.562	-15.562	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.882	0.941	16.136	14.584	14.584	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.085	0.051	11.724	0.022	0.022	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.046	-0.036	11.186	-0.656	-0.656	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.039	-0.003	12.584	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.075	0.024	9.137	1.007	1.007	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.004	0.003	7.496	-2.556	-2.556	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.010	0.005	8.165	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.005	-0.008	10.404	0.186	0.186	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.025	0.009	4.818	0.072	0.072	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.052	0.037	6.947	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.045	-0.042	8.281	0.818	0.818	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.004	0.000	8.564	0.551	0.551	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.917	-0.959	4.371	-29.849	-29.654	-0.001	-0.022	-0.173	0.000
74	A	75	ALA	0	-0.050	-0.018	8.224	0.835	0.835	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.828	-0.909	11.646	-16.196	-16.196	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.010	0.019	11.298	0.936	0.936	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.112	-0.089	9.092	0.225	0.225	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.888	-0.950	5.597	-45.723	-45.723	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.019	-0.002	5.143	-1.715	-1.658	-0.001	-0.016	-0.040	0.000
80	A	81	MET	0	-0.016	0.002	2.389	-17.005	-15.734	5.794	-2.476	-4.589	-0.020
81	A	82	SER	0	-0.037	-0.026	3.338	7.142	7.528	0.011	-0.014	-0.383	0.000
82	A	83	LEU	0	0.014	0.012	6.082	-3.911	-3.911	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.810	-0.900	7.324	-24.447	-24.447	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.024	-0.010	9.092	1.316	1.316	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.027	-0.027	11.547	1.844	1.844	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.012	-0.017	12.898	-0.445	-0.445	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.024	-0.025	14.627	0.547	0.547	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.039	0.006	12.576	0.814	0.814	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.034	-0.008	11.555	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)