FMO DATABASE

FMODB ID: QV45Y

Calculation Name: 1WMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WMI

Chain ID: A

ChEMBL ID:

UniProt ID: O73966

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	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	88
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-682407.361461
FMO2-HF: Nuclear repulsion	646326.068542
FMO2-HF: Total energy	-36081.292918
FMO2-MP2: Total energy	-36189.72996

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:MET)

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

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.
-12.011	-6.24	0.915	-2.599	-4.086	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.010

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	TYR	0	-0.015	0.011	3.610	0.539	1.842	0.005	-0.394	-0.914	0.002
4	A	4	ARG	1	1.012	1.011	4.123	-1.195	-0.979	0.000	-0.040	-0.176	0.000
5	A	5	VAL	0	0.052	0.028	6.158	0.499	0.499	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.887	0.939	8.243	0.433	0.433	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.038	0.014	11.669	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.039	0.035	14.730	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	LYS	1	1.039	0.998	18.283	0.192	0.192	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.039	0.002	20.558	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.026	0.012	17.875	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.014	-0.001	16.954	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.963	0.989	19.518	0.188	0.188	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.017	-0.014	22.876	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	-0.007	16.881	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.016	0.001	21.429	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.035	-0.006	23.799	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.060	-0.022	21.117	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.038	0.027	24.744	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LYN	0	0.114	0.073	22.915	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.016	-0.015	21.645	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.001	-0.026	21.096	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.032	0.021	16.765	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.970	0.954	17.192	0.362	0.362	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.963	0.986	16.051	0.319	0.319	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.015	-0.003	13.965	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.005	-0.003	12.525	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.776	-0.867	11.169	-0.863	-0.863	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.001	-0.013	10.872	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.813	0.876	7.947	1.497	1.497	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.794	-0.880	6.965	-2.146	-2.146	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.020	-0.017	6.044	-0.509	-0.509	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.019	-0.006	7.375	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.971	-0.976	2.864	-7.765	-5.267	0.382	-1.294	-1.585	-0.013
35	A	35	TYR	0	-0.051	-0.029	3.225	-4.059	-2.332	0.529	-0.869	-1.387	-0.006
36	A	36	GLU	-1	-0.866	-0.933	4.978	0.205	0.232	-0.001	-0.002	-0.024	0.000
37	A	37	PRO	0	0.023	0.015	8.710	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.041	-0.018	10.623	0.038	0.038	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.046	12.009	0.082	0.082	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.865	0.913	13.907	0.195	0.195	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.827	-0.923	17.657	-0.216	-0.216	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.799	0.909	13.999	0.617	0.617	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.004	-0.009	13.255	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.810	-0.906	18.094	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.017	0.011	16.156	0.024	0.024	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.025	-0.021	19.505	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.874	0.931	19.696	0.088	0.088	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.125	-0.062	21.752	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.867	-0.940	22.924	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.001	-0.004	22.157	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.025	-0.001	22.142	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.017	0.038	21.450	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.915	-0.957	19.441	0.082	0.082	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.083	-0.056	17.792	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.721	-0.832	17.664	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.036	-0.028	18.015	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.027	-0.003	16.368	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.782	0.883	19.472	0.230	0.230	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.052	0.033	16.971	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.932	19.061	0.246	0.246	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.031	0.020	16.523	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.022	0.008	20.408	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.869	-0.937	23.987	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.067	-0.023	19.572	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.858	0.921	22.056	0.203	0.203	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.006	0.005	16.568	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.013	-0.001	19.334	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.047	-0.055	13.751	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.015	0.006	15.669	0.052	0.052	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.023	0.013	12.158	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.021	-0.008	13.242	0.102	0.102	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.055	-0.002	12.360	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.914	0.968	12.491	-0.286	-0.286	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.873	-0.931	12.122	0.371	0.371	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.909	0.960	5.321	-1.086	-1.086	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.063	-0.032	8.484	-0.264	-0.264	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.051	0.040	8.337	0.135	0.135	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.894	0.954	11.071	0.135	0.135	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.045	0.022	12.488	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.016	-0.018	15.423	0.040	0.040	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.912	0.942	18.993	0.221	0.221	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.061	0.046	19.284	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.892	0.937	22.549	0.219	0.219	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.077	0.034	25.429	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ARG	1	1.007	1.022	27.286	0.207	0.207	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.022	-0.026	28.340	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.910	0.956	30.360	0.136	0.136	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.099	0.071	32.858	0.001	0.001	0.000	0.000	0.000	0.000

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