FMO DATABASE

FMODB ID: N911Q

Calculation Name: 2V4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V4X

Chain ID: A

ChEMBL ID:

UniProt ID: P31622

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	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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1179884.68248
FMO2-HF: Nuclear repulsion	1127549.46034
FMO2-HF: Total energy	-52335.222141
FMO2-MP2: Total energy	-52487.390303

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:PRO)

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

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.
-16.238	-8.901	28.353	-12.975	-22.715	-0.079

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.043

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	PHE	0	-0.009	-0.001	2.421	-1.922	1.183	2.073	-1.769	-3.409	-0.008
4	A	4	GLU	-1	-0.803	-0.893	6.013	-0.265	-0.265	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.009	0.013	9.777	0.102	0.102	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.025	-0.029	12.614	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.021	0.001	15.356	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.026	-0.012	12.347	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.791	0.886	8.677	0.385	0.385	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.042	-0.023	7.330	0.256	0.256	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.038	-0.051	2.692	-5.463	-4.027	1.842	-1.016	-2.262	0.002
12	A	12	GLU	-1	-0.903	-0.934	2.724	-1.257	-0.175	0.036	-0.383	-0.735	0.000
13	A	13	SER	0	0.013	-0.003	1.863	-8.692	-11.547	10.743	-4.468	-3.420	-0.047
14	A	14	LEU	0	-0.022	-0.010	2.236	-3.170	-1.405	3.380	-1.689	-3.456	0.005
15	A	15	PRO	0	0.007	0.001	2.962	0.810	-0.162	0.117	1.368	-0.514	0.002
16	A	16	PHE	0	0.053	0.020	6.181	0.285	0.285	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.818	0.884	8.947	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.079	0.041	5.287	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.023	0.022	7.334	0.039	0.039	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.941	0.970	9.344	-0.106	-0.106	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.814	-0.897	12.782	0.193	0.193	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.057	0.033	10.105	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.944	0.964	13.231	-0.327	-0.327	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.038	-0.024	14.948	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.033	0.024	16.240	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.038	-0.009	15.473	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.084	-0.034	18.432	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.055	-0.031	20.986	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.033	-0.019	19.859	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.075	0.056	21.462	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.009	-0.011	18.038	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.008	-0.005	17.784	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.008	0.029	20.222	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.050	0.004	19.761	0.028	0.028	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.003	0.007	16.888	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.048	-0.001	15.782	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.016	0.015	14.942	0.069	0.069	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.000	0.009	14.979	0.046	0.046	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.027	-0.013	11.510	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.027	-0.002	10.765	0.136	0.136	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.789	-0.890	10.433	0.637	0.637	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.028	-0.002	8.807	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.005	0.012	4.402	-0.076	0.031	-0.001	-0.008	-0.098	0.000
44	A	44	GLY	0	-0.017	-0.017	6.216	0.359	0.359	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.064	-0.007	8.622	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.041	-0.019	3.266	-0.752	-0.349	0.028	-0.087	-0.345	0.000
47	A	47	ALA	0	0.024	0.018	3.291	-0.426	0.182	0.025	-0.199	-0.434	-0.001
48	A	48	LEU	0	0.006	0.002	2.375	-1.537	0.147	4.746	-2.431	-3.999	-0.020
49	A	49	PRO	0	0.029	0.035	2.276	-1.951	-2.044	2.266	-0.959	-1.213	0.001
50	A	50	PRO	0	0.015	0.001	5.160	0.469	0.533	-0.001	-0.001	-0.061	0.000
51	A	51	ASN	0	-0.035	-0.049	7.795	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.741	-0.844	2.650	9.981	10.984	3.099	-1.333	-2.769	-0.013
53	A	53	TRP	0	0.048	0.015	5.993	-0.699	-0.699	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.762	0.884	8.095	-1.071	-1.071	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.018	-0.001	6.804	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.010	-0.014	6.873	-0.302	-0.302	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.062	0.020	9.291	-0.206	-0.206	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.857	0.935	12.544	-0.713	-0.713	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.025	0.002	11.263	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.105	-0.061	11.559	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.002	0.020	14.555	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.010	-0.023	17.383	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.052	0.008	20.029	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.004	-0.001	21.476	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.801	-0.886	19.875	0.291	0.291	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.018	-0.005	14.467	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	-0.007	18.318	0.034	0.034	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.001	0.010	20.952	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.014	0.005	11.949	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.813	0.906	15.791	-0.435	-0.435	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.025	0.014	17.698	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.764	-0.862	19.537	0.307	0.307	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.022	0.001	11.438	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.035	-0.025	15.506	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.874	-0.932	18.421	0.238	0.238	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.059	-0.032	17.561	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.042	-0.023	14.918	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.001	0.002	17.367	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.886	0.943	18.669	-0.346	-0.346	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.043	-0.020	16.099	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.011	-0.003	18.848	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.885	-0.933	20.020	0.130	0.130	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.010	0.002	21.819	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.012	-0.014	16.920	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.941	0.974	21.461	-0.133	-0.133	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.091	-0.049	24.219	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.031	-0.017	22.909	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.007	0.018	24.886	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.032	-0.008	18.410	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.005	-0.003	18.514	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.024	-0.038	14.236	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.022	0.004	16.854	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.070	0.016	16.392	0.036	0.036	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.878	-0.947	16.413	0.245	0.245	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.031	0.014	13.400	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.017	-0.010	12.038	0.110	0.110	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.017	0.007	11.964	0.139	0.139	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.003	0.012	11.728	0.078	0.078	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.816	-0.925	12.611	0.460	0.460	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.068	0.044	16.171	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.031	-0.028	18.137	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.012	0.001	13.178	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.014	0.019	12.834	0.092	0.092	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.045	0.032	12.810	0.094	0.094	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.074	0.037	6.167	0.043	0.043	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.853	-0.915	8.773	-0.429	-0.429	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.116	-0.069	10.578	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.039	-0.047	7.951	0.376	0.376	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.027	0.035	5.965	0.160	0.160	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.015	-0.001	8.305	-0.185	-0.185	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.006	0.023	9.554	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.071	0.029	11.868	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.051	0.016	10.831	0.069	0.069	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.005	-0.002	10.501	0.073	0.073	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.015	0.013	11.002	0.060	0.060	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.002	-0.019	6.101	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.023	0.016	8.643	0.174	0.174	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.015	-0.015	10.613	0.028	0.028	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.034	0.017	8.252	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.015	-0.014	8.415	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.017	-0.016	10.219	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.047	0.015	13.775	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.008	0.003	10.694	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.842	0.908	10.551	-0.769	-0.769	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.041	-0.020	13.803	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.009	0.004	15.735	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.033	-0.034	11.727	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.830	0.898	15.870	-0.477	-0.477	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.843	0.941	19.022	-0.332	-0.332	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.043	-0.003	17.530	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.011	0.002	21.589	-0.023	-0.023	0.000	0.000	0.000	0.000

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