FMO DATABASE

FMODB ID: R13J8

Calculation Name: 2VQC-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VQC

Chain ID: A

ChEMBL ID:

UniProt ID: P20220

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	71
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-471268.525189
FMO2-HF: Nuclear repulsion	441628.655468
FMO2-HF: Total energy	-29639.869721
FMO2-MP2: Total energy	-29724.955099

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
2.269	2.994	-0.005	-0.344	-0.376	0

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.028

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].
3	A	5	LEU	0	0.041	0.032	3.867	1.050	1.775	-0.005	-0.344	-0.376
4	A	6	ASN	0	-0.006	-0.009	6.779	0.028	0.028	0.000	0.000	0.000
5	A	7	SER	0	0.072	0.014	10.438	0.108	0.108	0.000	0.000	0.000
6	A	8	TYR	0	0.023	0.015	12.404	0.061	0.061	0.000	0.000	0.000
7	A	9	LYS	1	0.993	0.994	12.185	0.227	0.227	0.000	0.000	0.000
8	A	10	MET	0	-0.013	0.003	10.675	0.053	0.053	0.000	0.000	0.000
9	A	11	ALA	0	0.033	0.014	13.925	0.035	0.035	0.000	0.000	0.000
10	A	12	GLU	-1	-0.870	-0.949	17.156	-0.105	-0.105	0.000	0.000	0.000
11	A	13	ILE	0	-0.071	-0.029	14.548	0.023	0.023	0.000	0.000	0.000
12	A	14	MET	0	-0.013	0.002	16.899	0.016	0.016	0.000	0.000	0.000
13	A	15	TYR	0	0.001	-0.027	19.722	0.008	0.008	0.000	0.000	0.000
14	A	16	LYS	1	1.002	0.999	20.762	0.039	0.039	0.000	0.000	0.000
15	A	17	ILE	0	-0.047	-0.024	19.861	0.009	0.009	0.000	0.000	0.000
16	A	18	LEU	0	-0.016	-0.011	23.676	0.005	0.005	0.000	0.000	0.000
17	A	19	GLU	-1	-0.939	-0.949	25.677	-0.033	-0.033	0.000	0.000	0.000
18	A	20	LYS	1	0.880	0.946	25.045	0.014	0.014	0.000	0.000	0.000
19	A	21	LYS	1	0.900	0.962	25.497	0.026	0.026	0.000	0.000	0.000
20	A	22	GLY	0	0.023	0.017	28.534	0.002	0.002	0.000	0.000	0.000
21	A	23	GLU	-1	-0.949	-0.997	28.648	-0.042	-0.042	0.000	0.000	0.000
22	A	24	LEU	0	-0.057	-0.022	21.829	0.001	0.001	0.000	0.000	0.000
23	A	25	THR	0	-0.037	-0.030	23.980	-0.004	-0.004	0.000	0.000	0.000
24	A	26	LEU	0	0.009	0.000	17.625	-0.001	-0.001	0.000	0.000	0.000
25	A	27	GLU	-1	-0.773	-0.863	19.263	-0.060	-0.060	0.000	0.000	0.000
26	A	28	ASP	-1	-0.789	-0.893	20.391	-0.030	-0.030	0.000	0.000	0.000
27	A	29	ILE	0	-0.039	-0.026	15.216	0.002	0.002	0.000	0.000	0.000
28	A	30	LEU	0	-0.074	-0.045	15.015	-0.002	-0.002	0.000	0.000	0.000
29	A	31	ALA	0	0.007	0.014	16.139	0.018	0.018	0.000	0.000	0.000
30	A	32	GLN	0	-0.026	-0.001	16.446	0.013	0.013	0.000	0.000	0.000
31	A	33	PHE	0	-0.061	-0.060	11.885	0.004	0.004	0.000	0.000	0.000
32	A	34	GLU	-1	-0.905	-0.923	12.246	0.140	0.140	0.000	0.000	0.000
33	A	35	ILE	0	-0.047	-0.008	9.217	0.007	0.007	0.000	0.000	0.000
34	A	36	SER	0	0.035	0.003	10.651	-0.010	-0.010	0.000	0.000	0.000
35	A	37	VAL	0	0.085	0.025	12.490	-0.031	-0.031	0.000	0.000	0.000
36	A	38	PRO	0	0.002	-0.012	12.317	-0.015	-0.015	0.000	0.000	0.000
37	A	39	SER	0	-0.003	-0.001	9.196	-0.108	-0.108	0.000	0.000	0.000
38	A	40	ALA	0	0.055	0.032	11.281	-0.016	-0.016	0.000	0.000	0.000
39	A	41	TYR	0	0.018	0.000	14.311	0.014	0.014	0.000	0.000	0.000
40	A	42	ASN	0	-0.037	-0.014	10.932	0.068	0.068	0.000	0.000	0.000
41	A	43	ILE	0	0.004	0.011	11.412	0.008	0.008	0.000	0.000	0.000
42	A	44	GLN	0	0.043	0.018	14.951	0.034	0.034	0.000	0.000	0.000
43	A	45	ARG	1	0.917	0.961	15.380	0.330	0.330	0.000	0.000	0.000
44	A	46	ALA	0	-0.003	-0.003	16.442	0.013	0.013	0.000	0.000	0.000
45	A	47	LEU	0	-0.005	-0.002	18.357	0.017	0.017	0.000	0.000	0.000
46	A	48	LYS	1	0.933	0.966	20.389	0.128	0.128	0.000	0.000	0.000
47	A	49	ALA	0	0.019	0.019	21.334	0.010	0.010	0.000	0.000	0.000
48	A	50	ILE	0	-0.061	-0.033	19.461	0.011	0.011	0.000	0.000	0.000
49	A	58	CYS	0	-0.069	-0.035	23.584	0.011	0.011	0.000	0.000	0.000
50	A	52	GLU	-1	-0.911	-0.951	26.262	-0.108	-0.108	0.000	0.000	0.000
51	A	53	ARG	1	0.879	0.951	22.208	0.142	0.142	0.000	0.000	0.000
52	A	54	HIS	1	0.872	0.946	26.367	0.081	0.081	0.000	0.000	0.000
53	A	55	PRO	0	0.058	0.036	30.259	0.002	0.002	0.000	0.000	0.000
54	A	56	ASP	-1	-0.895	-0.944	32.512	-0.049	-0.049	0.000	0.000	0.000
55	A	57	GLU	-1	-0.850	-0.900	29.758	-0.051	-0.051	0.000	0.000	0.000
56	A	59	GLU	-1	-0.826	-0.914	30.066	-0.051	-0.051	0.000	0.000	0.000
57	A	60	VAL	0	-0.035	-0.029	26.645	-0.002	-0.002	0.000	0.000	0.000
58	A	61	GLN	0	-0.018	-0.016	29.041	0.002	0.002	0.000	0.000	0.000
59	A	62	TYR	0	-0.036	-0.017	26.900	0.000	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.957	0.981	30.168	0.053	0.053	0.000	0.000	0.000
61	A	64	ASN	0	0.023	-0.008	30.650	-0.007	-0.007	0.000	0.000	0.000
62	A	65	ARG	1	0.929	0.997	30.429	0.040	0.040	0.000	0.000	0.000
63	A	66	LYS	1	0.876	0.887	25.970	0.050	0.050	0.000	0.000	0.000
64	A	67	THR	0	0.002	-0.002	24.597	0.006	0.006	0.000	0.000	0.000
65	A	68	THR	0	-0.068	-0.024	25.808	0.002	0.002	0.000	0.000	0.000
66	A	69	PHE	0	-0.020	-0.005	22.445	-0.003	-0.003	0.000	0.000	0.000
67	A	70	LYS	1	1.010	1.004	27.165	0.042	0.042	0.000	0.000	0.000
68	A	71	TRP	0	0.039	0.012	27.755	-0.005	-0.005	0.000	0.000	0.000
69	A	72	ILE	0	-0.053	-0.038	31.118	0.004	0.004	0.000	0.000	0.000
70	A	73	LYS	1	0.885	0.957	32.577	0.042	0.042	0.000	0.000	0.000
71	A	74	NME	0	-0.018	0.006	35.298	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )