FMO DATABASE

FMODB ID: R1JV8

Calculation Name: 1WV9-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WV9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKN0

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-622494.311383
FMO2-HF: Nuclear repulsion	588290.827992
FMO2-HF: Total energy	-34203.483391
FMO2-MP2: Total energy	-34304.678525

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:ACE )

Summations of interaction energy for fragment #1(A:1: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.
2.946	5.504	0.196	-1.337	-1.415	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.109 / q_NPA : 0.052

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	LYS	1	0.875	0.945	3.852	1.196	2.097	-0.005	-0.445	-0.450	0.000
4	A	4	VAL	0	0.044	0.027	7.061	-0.088	-0.088	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.884	0.936	10.056	0.459	0.459	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.045	0.001	13.548	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.855	-0.911	16.484	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.898	-0.972	11.842	-0.526	-0.526	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.025	-0.010	13.363	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.023	-0.017	15.402	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.066	0.044	15.672	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.044	0.020	10.562	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.053	-0.041	14.514	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.957	-0.961	17.160	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-1.002	-0.987	14.357	-0.177	-0.177	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.034	-0.016	17.197	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.078	-0.036	12.123	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.006	0.003	13.195	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.013	0.015	12.520	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.021	-0.003	12.300	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.840	-0.935	13.526	0.103	0.103	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.054	0.021	12.090	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.827	0.951	15.264	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.059	0.051	18.158	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.024	-0.008	21.120	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.785	-0.869	24.528	0.061	0.061	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.817	0.887	22.424	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.801	0.901	21.429	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.001	0.001	23.116	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.032	-0.032	21.295	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.028	-0.004	22.857	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.025	0.004	18.202	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.052	0.003	19.408	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.048	0.009	16.598	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.003	0.018	19.790	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.049	-0.034	17.066	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.911	-0.943	17.386	0.123	0.123	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.107	-0.077	17.311	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.020	0.004	15.786	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.020	0.009	16.239	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.096	0.032	12.704	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.975	-0.983	15.789	0.149	0.149	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.958	0.965	18.788	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.016	0.015	12.206	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.066	-0.038	15.055	0.041	0.041	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.849	0.938	16.217	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.033	0.029	16.807	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.933	-0.959	17.821	0.129	0.129	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.058	-0.043	14.058	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.021	0.002	18.264	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.003	0.022	12.554	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.042	14.835	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.885	0.939	12.701	-0.283	-0.283	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.905	0.956	12.523	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.051	0.030	8.745	0.064	0.064	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.038	-0.013	8.140	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.021	0.014	7.835	0.057	0.057	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.010	0.002	7.649	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.015	-0.015	10.595	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.096	0.011	12.767	0.032	0.032	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.766	-0.882	15.475	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.932	0.967	16.846	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.113	0.036	12.484	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.058	-0.036	11.565	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.033	0.000	12.430	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.078	-0.023	10.203	0.055	0.055	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.053	0.034	6.681	0.045	0.045	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.022	7.024	0.191	0.191	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.022	-0.003	8.976	0.110	0.110	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.016	-0.009	4.724	-0.006	0.020	0.000	-0.004	-0.022	0.000
71	A	71	LEU	0	-0.010	0.008	5.247	0.611	0.611	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.019	-0.022	6.551	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.001	-0.006	7.908	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.911	-0.959	3.391	2.961	3.712	0.123	-0.487	-0.386	-0.004
75	A	75	ALA	0	-0.045	-0.004	6.743	-0.256	-0.256	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.937	-0.973	10.068	0.280	0.280	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.011	0.009	9.900	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.141	-0.095	8.409	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.891	-0.935	5.434	0.238	0.238	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.001	-0.004	4.742	-0.328	-0.326	0.000	-0.012	0.010	0.000
81	A	81	MET	0	0.024	0.033	3.154	-0.799	0.038	0.078	-0.386	-0.529	-0.003
82	A	82	SER	0	-0.026	-0.008	5.091	0.036	0.077	0.000	-0.003	-0.038	0.000
83	A	83	LEU	0	0.023	0.020	7.928	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.968	-0.987	10.672	-0.293	-0.293	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.028	0.004	11.626	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.042	-0.028	13.534	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.030	15.005	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.007	-0.016	17.982	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.049	0.006	16.559	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.044	-0.013	16.828	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	NME	0	0.007	0.012	20.501	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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