FMO DATABASE

FMODB ID: MV3KZ

Calculation Name: 3WX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WX6

Chain ID: A

ChEMBL ID:

UniProt ID: Q63K67

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-940318.428144
FMO2-HF: Nuclear repulsion	893351.94087
FMO2-HF: Total energy	-46966.487273
FMO2-MP2: Total energy	-47102.263674

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-14.775	-4.364	17.526	-8.754	-19.18	-0.038

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.039

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	9	VAL	0	-0.009	-0.012	2.159	-2.673	0.035	4.109	-1.756	-5.062	-0.007
4	A	10	LYS	1	0.965	0.984	3.731	0.733	0.902	0.018	-0.002	-0.184	0.000
5	A	11	GLY	0	-0.003	0.012	7.320	0.079	0.079	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.922	0.946	9.331	0.317	0.317	0.000	0.000	0.000	0.000
7	A	13	THR	0	-0.048	-0.014	12.460	0.046	0.046	0.000	0.000	0.000	0.000
8	A	14	GLN	0	-0.080	-0.077	10.042	0.029	0.029	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.025	0.036	11.807	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.962	-0.986	8.281	-0.861	-0.861	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.019	0.011	5.492	0.160	0.160	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.952	0.974	5.491	0.384	0.384	0.000	0.000	0.000	0.000
13	A	32	ILE	0	-0.057	-0.055	4.935	-0.320	-0.234	-0.001	-0.005	-0.079	0.000
14	A	33	LEU	0	0.002	0.001	4.004	0.193	0.347	-0.001	-0.012	-0.141	0.000
15	A	34	ALA	0	0.022	0.010	4.349	-0.041	0.083	-0.001	-0.016	-0.107	0.000
16	A	35	PHE	0	0.056	0.008	6.191	0.045	0.045	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.953	0.999	8.110	-0.139	-0.139	0.000	0.000	0.000	0.000
18	A	37	ASN	0	-0.002	-0.003	10.200	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	38	ASP	-1	-0.958	-0.973	11.466	0.118	0.118	0.000	0.000	0.000	0.000
20	A	39	TYR	0	0.008	-0.004	14.065	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	40	ASP	-1	-0.914	-0.935	16.317	0.074	0.074	0.000	0.000	0.000	0.000
22	A	41	MET	0	-0.015	-0.021	19.911	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	42	PRO	0	0.003	0.018	22.808	0.002	0.002	0.000	0.000	0.000	0.000
24	A	43	ALA	0	0.025	0.003	26.356	0.000	0.000	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.936	0.976	29.161	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.003	0.001	27.011	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	46	GLN	0	-0.047	-0.031	29.818	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.868	-0.942	31.513	0.018	0.018	0.000	0.000	0.000	0.000
29	A	48	GLY	0	0.001	-0.002	32.784	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.062	-0.012	26.391	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	50	THR	0	0.029	0.003	24.549	0.005	0.005	0.000	0.000	0.000	0.000
32	A	51	PRO	0	0.076	0.014	23.427	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	52	ALA	0	0.011	0.002	19.712	0.004	0.004	0.000	0.000	0.000	0.000
34	A	53	ALA	0	-0.024	0.007	20.371	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	54	ALA	0	-0.024	-0.011	22.739	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.005	0.017	19.296	0.003	0.003	0.000	0.000	0.000	0.000
37	A	56	ARG	1	0.838	0.910	17.497	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	57	GLY	0	0.067	0.040	13.785	0.017	0.017	0.000	0.000	0.000	0.000
39	A	58	THR	0	-0.038	-0.038	11.506	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	59	ILE	0	0.007	0.028	5.781	0.038	0.038	0.000	0.000	0.000	0.000
41	A	60	THR	0	-0.027	-0.017	8.044	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	61	LEU	0	-0.010	-0.026	2.309	-0.358	-0.684	2.601	-0.488	-1.787	0.002
43	A	62	THR	0	-0.020	0.026	6.403	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	63	LYS	1	0.838	0.927	4.214	-0.006	0.152	-0.001	-0.013	-0.144	0.000
45	A	64	GLU	-1	-0.786	-0.905	8.389	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	65	MET	0	-0.040	-0.016	9.294	0.006	0.006	0.000	0.000	0.000	0.000
47	A	66	ASP	-1	-0.839	-0.920	9.936	-0.392	-0.392	0.000	0.000	0.000	0.000
48	A	67	ARG	1	0.928	0.932	10.405	0.443	0.443	0.000	0.000	0.000	0.000
49	A	68	SER	0	0.023	0.050	5.632	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	69	SER	0	-0.015	-0.026	7.834	0.039	0.039	0.000	0.000	0.000	0.000
51	A	70	PRO	0	-0.005	-0.001	9.294	0.035	0.035	0.000	0.000	0.000	0.000
52	A	71	GLN	0	-0.012	-0.029	8.471	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	72	PHE	0	0.007	0.004	2.706	-0.715	-0.015	0.522	-0.239	-0.983	0.000
54	A	73	LEU	0	0.033	0.020	7.950	0.027	0.027	0.000	0.000	0.000	0.000
55	A	74	GLN	0	-0.031	-0.014	11.513	0.019	0.019	0.000	0.000	0.000	0.000
56	A	75	ALA	0	0.005	0.000	8.993	0.021	0.021	0.000	0.000	0.000	0.000
57	A	76	LEU	0	-0.010	-0.007	10.850	0.018	0.018	0.000	0.000	0.000	0.000
58	A	77	GLY	0	-0.015	0.004	12.047	0.018	0.018	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.894	0.939	14.563	0.182	0.182	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.929	0.976	14.025	0.103	0.103	0.000	0.000	0.000	0.000
61	A	80	GLU	-1	-0.781	-0.877	11.057	-0.417	-0.417	0.000	0.000	0.000	0.000
62	A	81	MET	0	-0.063	-0.034	10.814	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	82	MET	0	-0.028	-0.022	5.457	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.998	-1.012	7.965	-0.308	-0.308	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.884	-0.944	5.520	-0.723	-0.723	0.000	0.000	0.000	0.000
66	A	85	PHE	0	-0.031	-0.031	3.046	-2.831	-0.772	1.206	-0.748	-2.516	-0.008
67	A	86	GLU	-1	-0.797	-0.896	2.953	0.381	1.000	0.068	-0.206	-0.480	-0.001
68	A	87	ILE	0	0.009	-0.016	2.051	-4.682	-2.896	8.342	-4.377	-5.751	-0.026
69	A	88	THR	0	-0.016	0.009	3.662	-2.559	-2.185	0.009	-0.137	-0.246	0.001
70	A	89	ILE	0	-0.021	-0.008	5.078	0.590	0.723	-0.001	-0.005	-0.127	0.000
71	A	105	LEU	0	-0.035	-0.012	9.583	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	106	PHE	0	-0.070	-0.065	2.578	-0.759	0.514	0.642	-0.662	-1.252	0.001
73	A	107	THR	0	-0.022	0.020	7.716	-0.094	-0.094	0.000	0.000	0.000	0.000
74	A	108	TYR	0	0.027	0.027	6.831	-0.317	-0.317	0.000	0.000	0.000	0.000
75	A	109	LYS	1	0.967	1.004	6.581	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	110	PHE	0	-0.006	-0.010	5.553	0.049	0.049	0.000	0.000	0.000	0.000
77	A	111	GLU	-1	-0.828	-0.925	8.242	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	112	LYS	1	0.915	0.929	10.656	0.095	0.095	0.000	0.000	0.000	0.000
79	A	113	VAL	0	0.032	0.035	5.831	0.046	0.046	0.000	0.000	0.000	0.000
80	A	114	LEU	0	0.001	-0.007	9.035	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	115	ILE	0	-0.007	0.005	6.838	0.035	0.035	0.000	0.000	0.000	0.000
82	A	116	THR	0	-0.062	-0.040	9.639	0.005	0.005	0.000	0.000	0.000	0.000
83	A	117	HIS	0	-0.022	-0.017	11.402	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	118	MET	0	-0.034	-0.020	8.675	0.006	0.006	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.881	-0.909	12.115	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	120	GLN	0	-0.032	-0.039	11.377	0.006	0.006	0.000	0.000	0.000	0.000
87	A	121	TYR	0	-0.010	-0.001	14.425	0.001	0.001	0.000	0.000	0.000	0.000
88	A	122	SER	0	0.010	-0.008	16.530	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	123	PRO	0	0.002	0.015	19.054	0.011	0.011	0.000	0.000	0.000	0.000
90	A	141	ILE	0	-0.028	0.004	11.990	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	142	GLU	-1	-0.782	-0.871	8.460	-0.190	-0.190	0.000	0.000	0.000	0.000
92	A	143	GLU	-1	-0.933	-0.973	9.475	0.092	0.092	0.000	0.000	0.000	0.000
93	A	144	ILE	0	-0.013	-0.002	5.302	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	145	LYS	1	0.972	0.999	7.159	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	146	PHE	0	0.008	-0.015	3.670	-0.490	-0.096	0.014	-0.088	-0.321	0.000
96	A	147	THR	0	0.009	0.000	8.621	0.043	0.043	0.000	0.000	0.000	0.000
97	A	148	TYR	0	-0.015	-0.020	9.229	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	149	SER	0	-0.066	-0.031	11.530	0.016	0.016	0.000	0.000	0.000	0.000
99	A	150	GLY	0	0.052	0.033	13.886	0.024	0.024	0.000	0.000	0.000	0.000
100	A	151	TYR	0	-0.044	-0.030	11.335	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	152	SER	0	-0.015	-0.008	11.136	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	153	LEU	0	0.002	-0.002	11.067	0.078	0.078	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.885	-0.966	12.379	0.328	0.328	0.000	0.000	0.000	0.000
104	A	155	HIS	0	-0.063	-0.025	13.639	0.059	0.059	0.000	0.000	0.000	0.000
105	A	156	ALA	0	0.046	0.027	16.222	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	157	GLU	-1	-0.871	-0.946	18.448	0.187	0.187	0.000	0.000	0.000	0.000
107	A	158	SER	0	-0.082	-0.039	22.146	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	159	GLY	0	-0.029	-0.027	19.656	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	160	ILE	0	-0.028	0.002	19.433	0.009	0.009	0.000	0.000	0.000	0.000
110	A	161	ALA	0	0.083	0.045	16.644	0.041	0.041	0.000	0.000	0.000	0.000
111	A	162	GLY	0	-0.047	-0.013	16.603	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	163	ALA	0	0.013	-0.017	15.748	0.025	0.025	0.000	0.000	0.000	0.000
113	A	164	ALA	0	-0.014	0.009	16.208	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	165	ASN	0	-0.038	-0.037	16.409	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	166	TRP	0	0.007	0.018	10.519	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	167	THR	0	-0.034	-0.016	15.940	0.000	0.000	0.000	0.000	0.000	0.000
117	A	168	DSG	0	-0.019	0.004	16.477	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)