FMO DATABASE

FMODB ID: 9G9Y2

Calculation Name: 1WMI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WMI

Chain ID: B

ChEMBL ID:

UniProt ID: O73966

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-277669.411871
FMO2-HF: Nuclear repulsion	252002.721747
FMO2-HF: Total energy	-25666.690124
FMO2-MP2: Total energy	-25740.492451

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(B:7:GLY)

Summations of interaction energy for fragment #1(B:7:GLY)

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.
-1.426	1.438	1.047	-1.434	-2.478	0.009

Interaction energy analysis for fragmet #1(B:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.005

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	B	9	VAL	0	0.046	0.014	3.523	0.180	1.517	0.003	-0.582	-0.759	0.001
4	B	10	LEU	0	-0.003	-0.004	2.767	-2.221	-0.978	1.045	-0.731	-1.557	0.008
5	B	11	LYS	1	0.982	0.998	4.136	0.680	0.964	-0.001	-0.121	-0.162	0.000
6	B	12	GLU	-1	-0.861	-0.942	5.895	0.034	0.034	0.000	0.000	0.000	0.000
7	B	13	LEU	0	-0.047	-0.023	7.816	0.084	0.084	0.000	0.000	0.000	0.000
8	B	14	GLU	-1	-0.808	-0.890	8.113	0.051	0.051	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.819	0.912	9.816	0.207	0.207	0.000	0.000	0.000	0.000
10	B	16	LEU	0	-0.012	-0.018	11.866	0.032	0.032	0.000	0.000	0.000	0.000
11	B	17	LYS	1	0.836	0.912	12.267	-0.064	-0.064	0.000	0.000	0.000	0.000
12	B	18	VAL	0	0.035	0.017	13.763	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	19	GLU	-1	-0.850	-0.924	15.853	-0.097	-0.097	0.000	0.000	0.000	0.000
14	B	20	ILE	0	-0.033	-0.019	16.984	0.007	0.007	0.000	0.000	0.000	0.000
15	B	21	GLN	0	0.005	0.000	17.382	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	22	ARG	1	0.912	0.953	19.611	0.046	0.046	0.000	0.000	0.000	0.000
17	B	23	LEU	0	-0.044	-0.012	21.842	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	24	GLU	-1	-0.901	-0.969	22.292	0.044	0.044	0.000	0.000	0.000	0.000
19	B	25	ALA	0	0.030	0.013	24.397	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	26	MET	0	-0.087	-0.035	26.148	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	27	LEU	0	-0.084	-0.033	28.135	0.001	0.001	0.000	0.000	0.000	0.000
22	B	28	MET	0	-0.032	0.000	27.940	0.005	0.005	0.000	0.000	0.000	0.000
23	B	29	PRO	0	-0.029	-0.019	31.612	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	30	GLU	-1	-0.860	-0.901	34.184	-0.017	-0.017	0.000	0.000	0.000	0.000
25	B	31	GLU	-1	-1.012	-1.010	35.617	0.006	0.006	0.000	0.000	0.000	0.000
26	B	32	ARG	1	0.798	0.878	37.087	0.010	0.010	0.000	0.000	0.000	0.000
27	B	33	ASP	-1	-0.872	-0.923	38.668	0.000	0.000	0.000	0.000	0.000	0.000
28	B	34	GLU	-1	-1.009	-1.023	41.454	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	35	ASP	-1	-0.976	-0.984	42.472	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	36	ILE	0	-0.044	0.007	37.296	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	37	THR	0	-0.046	-0.054	41.265	0.000	0.000	0.000	0.000	0.000	0.000
32	B	38	GLU	-1	-0.968	-1.006	40.714	-0.019	-0.019	0.000	0.000	0.000	0.000
33	B	39	GLU	-1	-0.879	-0.916	40.503	-0.017	-0.017	0.000	0.000	0.000	0.000
34	B	40	GLU	-1	-0.887	-0.944	38.436	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	41	ILE	0	0.012	0.008	35.505	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	42	ALA	0	-0.034	-0.019	35.986	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	43	GLU	-1	-0.934	-0.964	36.778	-0.030	-0.030	0.000	0.000	0.000	0.000
38	B	44	LEU	0	0.076	0.033	33.561	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	45	LEU	0	-0.047	-0.026	31.055	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	46	GLU	-1	-1.046	-0.998	32.247	-0.042	-0.042	0.000	0.000	0.000	0.000
41	B	47	LEU	0	0.053	0.024	31.750	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	48	ALA	0	-0.029	-0.015	28.425	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	49	ARG	1	0.765	0.856	27.674	0.044	0.044	0.000	0.000	0.000	0.000
44	B	50	ASP	-1	-0.807	-0.887	29.284	-0.058	-0.058	0.000	0.000	0.000	0.000
45	B	51	GLU	-1	-0.973	-0.980	24.589	-0.101	-0.101	0.000	0.000	0.000	0.000
46	B	52	ASH	0	-0.131	-0.102	27.882	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	53	PRO	0	-0.015	-0.028	27.078	0.003	0.003	0.000	0.000	0.000	0.000
48	B	54	GLU	-1	-0.948	-0.928	28.768	-0.043	-0.043	0.000	0.000	0.000	0.000
49	B	55	ASN	0	-0.089	-0.045	31.542	0.007	0.007	0.000	0.000	0.000	0.000
50	B	56	TRP	0	-0.076	-0.035	26.757	0.004	0.004	0.000	0.000	0.000	0.000
51	B	57	ILE	0	-0.047	-0.019	26.838	0.000	0.000	0.000	0.000	0.000	0.000
52	B	58	ASP	-1	-0.902	-0.958	20.465	-0.078	-0.078	0.000	0.000	0.000	0.000
53	B	59	ALA	0	-0.036	-0.022	21.634	0.008	0.008	0.000	0.000	0.000	0.000
54	B	60	GLU	-1	-0.984	-1.005	18.347	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	61	GLU	-1	-0.938	-0.956	21.845	-0.045	-0.045	0.000	0.000	0.000	0.000
56	B	62	LEU	0	-0.047	-0.016	24.992	0.002	0.002	0.000	0.000	0.000	0.000
57	B	63	PRO	0	-0.053	-0.032	27.027	0.003	0.003	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.922	-0.954	27.360	0.003	0.003	0.000	0.000	0.000	0.000
59	B	65	PRO	0	-0.064	-0.034	29.619	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	66	GLU	-1	-0.925	-0.946	32.705	0.003	0.003	0.000	0.000	0.000	0.000
61	B	67	ASP	-1	-1.074	-1.043	35.411	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:GLY)