FMO DATABASE

FMODB ID: 7653K

Calculation Name: 2V9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V9A

Chain ID: A

ChEMBL ID:

UniProt ID: P52687

Base Structure: X-ray

Registration Date: 2023-09-23

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-741555.439873
FMO2-HF: Nuclear repulsion	701558.432973
FMO2-HF: Total energy	-39997.006901
FMO2-MP2: Total energy	-40113.755047

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-5.264	-2.882	5.004	-2.888	-4.497	0.005

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.021

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	6	GLU	-1	-0.832	-0.894	3.277	-0.528	1.966	0.060	-1.146	-1.408	0.004
4	A	7	ARG	1	0.741	0.845	1.796	-3.912	-4.371	4.943	-1.672	-2.812	0.001
5	A	8	LEU	0	0.062	0.065	4.171	-0.230	0.117	0.001	-0.070	-0.277	0.000
6	A	9	HIS	0	0.026	-0.013	6.578	0.117	0.117	0.000	0.000	0.000	0.000
7	A	10	TYR	0	0.005	0.003	7.161	0.148	0.148	0.000	0.000	0.000	0.000
8	A	11	GLN	0	0.056	0.045	9.634	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.028	0.015	11.624	0.052	0.052	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.050	-0.042	13.104	0.012	0.012	0.000	0.000	0.000	0.000
11	A	14	GLN	0	0.008	0.002	14.421	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.941	0.967	16.105	0.157	0.157	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.012	0.010	17.687	0.015	0.015	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.025	-0.011	18.884	0.011	0.011	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.033	0.017	19.738	0.007	0.007	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.065	0.042	21.769	0.026	0.026	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.003	0.008	23.401	0.007	0.007	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.016	-0.005	23.632	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.027	-0.010	25.810	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.033	0.006	26.843	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.081	-0.065	28.873	0.003	0.003	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.022	0.011	31.279	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.056	-0.014	30.891	0.000	0.000	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.099	0.043	34.901	0.005	0.005	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.786	-0.873	38.017	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.011	-0.009	33.293	0.005	0.005	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.010	-0.005	36.507	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.886	-0.952	38.607	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.021	-0.011	39.443	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.056	-0.035	36.546	0.004	0.004	0.000	0.000	0.000	0.000
31	A	34	GLN	0	-0.032	-0.007	39.754	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.902	0.960	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.891	0.946	41.887	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.795	-0.905	42.767	0.012	0.012	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.012	-0.037	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.011	0.014	39.913	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.884	0.928	40.505	0.006	0.006	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.010	-0.022	35.600	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.928	0.974	36.136	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.007	-0.002	36.487	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.051	-0.018	35.830	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.009	-0.015	30.425	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.819	-0.903	31.206	0.029	0.029	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.011	-0.003	31.574	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	MET	0	0.011	-0.001	28.476	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.800	0.902	27.025	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.033	0.019	26.177	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.084	-0.025	26.386	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.057	-0.021	22.837	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.810	-0.911	17.875	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.040	-0.021	19.557	0.020	0.020	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.001	-0.012	18.943	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.022	-0.004	21.518	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.055	0.030	23.975	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.062	-0.027	26.663	0.006	0.006	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.041	0.038	29.117	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.030	-0.012	32.132	0.005	0.005	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.786	-0.894	33.517	0.033	0.033	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.000	0.008	35.369	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.035	-0.014	36.661	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.010	0.012	34.050	0.006	0.006	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.047	-0.033	34.533	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.874	0.922	32.135	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.057	0.034	34.825	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	90	ASN	0	-0.047	-0.034	30.439	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.108	0.053	31.894	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	92	LYS	1	0.942	0.989	25.831	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	93	SER	0	0.038	0.010	24.800	0.008	0.008	0.000	0.000	0.000	0.000
69	A	94	TYR	0	-0.075	-0.033	21.696	0.004	0.004	0.000	0.000	0.000	0.000
70	A	95	VAL	0	0.068	0.034	16.065	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	96	SER	0	-0.111	-0.036	19.003	0.020	0.020	0.000	0.000	0.000	0.000
72	A	97	VAL	0	0.062	0.010	13.307	0.004	0.004	0.000	0.000	0.000	0.000
73	A	98	ARG	1	0.921	0.972	16.527	-0.210	-0.210	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.973	0.966	10.249	-0.743	-0.743	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.017	0.007	15.832	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	101	SER	0	-0.036	-0.010	17.680	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	102	LEU	0	0.056	0.041	16.840	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	103	GLY	0	0.082	0.065	13.020	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.073	-0.046	12.095	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	105	SER	0	-0.020	-0.003	14.326	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.009	-0.012	11.612	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	107	ARG	1	0.911	0.954	16.183	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	108	GLY	0	0.056	0.030	19.776	0.003	0.003	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.850	0.923	21.144	-0.110	-0.110	0.000	0.000	0.000	0.000
85	A	110	SER	0	0.020	0.013	24.600	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	111	PRO	0	0.032	0.008	27.437	0.005	0.005	0.000	0.000	0.000	0.000
87	A	112	ILE	0	0.013	0.035	31.152	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	113	GLN	0	-0.007	-0.001	32.346	0.008	0.008	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.769	-0.869	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	ALA	0	-0.020	-0.014	39.471	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	THR	0	-0.041	-0.042	41.892	0.000	0.000	0.000	0.000	0.000	0.000
92	A	117	GLY	0	-0.011	-0.002	37.780	0.001	0.001	0.000	0.000	0.000	0.000
93	A	118	LYS	1	0.912	0.955	37.378	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.003	-0.009	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	120	ILE	0	0.003	-0.003	36.901	0.003	0.003	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.012	-0.004	35.318	0.002	0.002	0.000	0.000	0.000	0.000
97	A	122	ILE	0	-0.105	-0.040	28.203	0.001	0.001	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.055	0.044	26.989	0.005	0.005	0.000	0.000	0.000	0.000
99	A	124	SER	0	-0.050	-0.045	24.377	0.005	0.005	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.000	0.011	21.819	0.010	0.010	0.000	0.000	0.000	0.000
101	A	126	GLY	0	-0.034	-0.043	20.661	0.008	0.008	0.000	0.000	0.000	0.000
102	A	127	TYR	0	0.011	-0.014	16.194	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	128	THR	0	0.001	-0.010	15.585	0.011	0.011	0.000	0.000	0.000	0.000
104	A	129	ILE	0	-0.026	0.001	8.990	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	130	GLU	-1	-0.901	-0.944	10.128	0.547	0.547	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)