FMO DATABASE

FMODB ID: XVKY1

Calculation Name: 2OVO-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OVO

Chain ID: A

ChEMBL ID:

UniProt ID: P67954

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	74
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-304186.983734
FMO2-HF: Nuclear repulsion	279746.388108
FMO2-HF: Total energy	-24440.595626
FMO2-MP2: Total energy	-24505.600694

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:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-1.724	-6.651	16.068	-6.526	-4.616	-0.04

Interaction energy analysis for fragmet #1(A:1: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 : -0.032

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	3	ALA	0	-0.013	0.003	3.824	-1.263	0.266	-0.017	-0.642	-0.870	0.003
4	A	4	VAL	0	-0.014	0.009	5.973	0.295	0.295	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.016	-0.002	8.320	0.115	0.115	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.012	-0.023	10.216	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.823	-0.870	12.674	0.148	0.148	0.000	0.000	0.000	0.000
8	A	38	CYS	0	-0.053	-0.048	13.686	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.027	-0.020	15.512	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.992	-0.993	16.870	0.103	0.103	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.046	-0.008	17.666	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.081	0.022	18.984	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.878	0.952	21.216	-0.133	-0.133	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.025	0.006	24.276	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.005	0.005	27.141	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	35	CYS	0	-0.023	0.035	18.773	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.017	0.009	26.814	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.020	-0.004	27.445	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.963	-0.950	25.420	0.048	0.048	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.088	0.017	25.157	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.928	0.952	23.512	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.005	0.002	21.768	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	0.019	16.291	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	56	CYS	-1	-0.848	-0.861	15.734	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.084	0.030	13.445	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.001	-0.008	9.247	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.748	-0.874	11.215	0.301	0.301	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.021	14.089	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.949	0.998	16.218	-0.205	-0.205	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.011	-0.018	17.646	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.052	-0.038	16.471	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.008	-0.015	20.546	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.027	-0.020	21.961	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	LYS	1	1.013	0.991	17.364	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.018	0.006	20.631	0.024	0.024	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.003	-0.001	11.678	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.068	0.031	16.768	0.045	0.045	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.021	0.018	17.241	0.018	0.018	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.021	-0.007	11.746	0.041	0.041	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.008	-0.003	14.242	0.068	0.068	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.873	-0.931	16.467	0.256	0.256	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.065	-0.012	13.919	0.037	0.037	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.040	0.006	14.411	0.031	0.031	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.005	-0.004	11.000	0.072	0.072	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.057	-0.026	9.305	0.304	0.304	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.024	0.010	9.427	0.257	0.257	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.028	0.022	5.826	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.027	-0.016	9.137	-0.128	-0.128	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.045	-0.004	9.298	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	52	HIS	1	0.838	0.883	11.075	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	53	PHE	0	0.047	0.020	13.716	0.063	0.063	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.023	0.038	16.752	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.896	0.946	18.854	0.007	0.007	0.000	0.000	0.000	0.000
54	A	102	HOH	0	0.033	0.021	2.735	-1.487	-0.209	0.904	-1.065	-1.117	-0.011
55	A	104	HOH	0	-0.014	-0.010	12.313	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	105	HOH	0	-0.007	-0.012	6.827	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	106	HOH	0	-0.031	-0.023	21.303	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	107	HOH	0	-0.024	-0.032	22.848	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	108	HOH	0	-0.035	-0.015	24.101	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	109	HOH	0	-0.048	-0.024	18.316	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	110	HOH	0	0.013	0.017	19.982	0.000	0.000	0.000	0.000	0.000	0.000
62	A	111	HOH	0	-0.041	-0.021	27.158	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	112	HOH	0	-0.032	-0.015	10.447	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	114	HOH	0	0.007	-0.004	7.568	0.055	0.055	0.000	0.000	0.000	0.000
65	A	115	HOH	0	-0.032	-0.020	18.427	0.015	0.015	0.000	0.000	0.000	0.000
66	A	116	HOH	0	0.013	0.012	1.836	0.383	-7.351	15.181	-4.819	-2.629	-0.032
67	A	117	HOH	0	0.005	0.008	20.550	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	120	HOH	0	0.015	0.015	7.351	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	122	HOH	0	-0.040	-0.040	8.658	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	124	HOH	0	0.012	0.006	25.146	0.004	0.004	0.000	0.000	0.000	0.000
71	A	125	HOH	0	0.002	-0.008	21.218	0.006	0.006	0.000	0.000	0.000	0.000
72	A	128	HOH	0	-0.025	-0.021	6.441	-0.192	-0.192	0.000	0.000	0.000	0.000
73	A	129	HOH	0	-0.034	-0.036	17.565	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	130	HOH	0	-0.010	-0.013	13.737	-0.015	-0.015	0.000	0.000	0.000	0.000

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