FMO DATABASE

FMODB ID: GQM21

Calculation Name: 1WMI-B-Xray315

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: 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	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-280932.057232
FMO2-HF: Nuclear repulsion	255115.847099
FMO2-HF: Total energy	-25816.210133
FMO2-MP2: Total energy	-25890.615157

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:6:ACE )

Summations of interaction energy for fragment #1(B:6: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.
1.144	1.425	2.66	-1.371	-1.571	-0.004

Interaction energy analysis for fragmet #1(B:6:ACE )

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 : -0.014

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	8	ASP	-1	-0.932	-0.957	3.831	0.155	1.149	-0.006	-0.407	-0.582	-0.001
4	B	9	VAL	0	0.024	0.003	3.718	0.100	0.327	0.006	-0.057	-0.176	0.000
5	B	10	LEU	0	-0.006	-0.001	2.318	0.867	-0.073	2.660	-0.907	-0.813	-0.003
6	B	11	LYS	1	1.007	1.011	6.065	0.879	0.879	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.889	-0.954	8.186	-0.036	-0.036	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.015	-0.011	7.815	0.094	0.094	0.000	0.000	0.000	0.000
9	B	14	GLU	-1	-0.925	-0.958	10.042	-0.244	-0.244	0.000	0.000	0.000	0.000
10	B	15	ARG	1	0.905	0.967	12.030	0.257	0.257	0.000	0.000	0.000	0.000
11	B	16	LEU	0	0.002	-0.016	12.728	0.040	0.040	0.000	0.000	0.000	0.000
12	B	17	LYS	1	0.954	0.991	14.536	0.167	0.167	0.000	0.000	0.000	0.000
13	B	18	VAL	0	0.029	0.018	16.293	0.016	0.016	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.953	-0.985	18.092	-0.099	-0.099	0.000	0.000	0.000	0.000
15	B	20	ILE	0	-0.042	-0.025	18.298	0.016	0.016	0.000	0.000	0.000	0.000
16	B	21	GLN	0	0.021	0.008	19.450	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.973	0.982	22.339	0.085	0.085	0.000	0.000	0.000	0.000
18	B	23	LEU	0	-0.030	-0.018	23.620	0.007	0.007	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.922	-0.965	24.337	-0.035	-0.035	0.000	0.000	0.000	0.000
20	B	25	ALA	0	0.001	-0.008	26.757	0.003	0.003	0.000	0.000	0.000	0.000
21	B	26	MET	0	-0.059	-0.031	28.020	0.002	0.002	0.000	0.000	0.000	0.000
22	B	27	LEU	0	-0.114	-0.043	29.571	0.004	0.004	0.000	0.000	0.000	0.000
23	B	28	MET	0	-0.064	-0.001	29.761	0.004	0.004	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.048	-0.027	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	30	GLU	-1	-0.932	-0.964	36.764	-0.041	-0.041	0.000	0.000	0.000	0.000
26	B	31	GLU	-1	-1.011	-1.019	38.090	-0.025	-0.025	0.000	0.000	0.000	0.000
27	B	32	ARG	1	0.826	0.929	39.518	0.034	0.034	0.000	0.000	0.000	0.000
28	B	33	ASP	-1	-0.814	-0.895	41.320	-0.031	-0.031	0.000	0.000	0.000	0.000
29	B	34	GLU	-1	-1.052	-1.040	44.085	-0.022	-0.022	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.952	-1.000	44.766	-0.031	-0.031	0.000	0.000	0.000	0.000
31	B	36	ILE	0	-0.036	0.023	40.130	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	37	THR	0	-0.013	0.000	44.255	0.001	0.001	0.000	0.000	0.000	0.000
33	B	38	GLU	-1	-0.963	-1.004	43.801	-0.035	-0.035	0.000	0.000	0.000	0.000
34	B	39	GLU	-1	-0.900	-0.971	43.701	-0.034	-0.034	0.000	0.000	0.000	0.000
35	B	40	GLU	-1	-0.834	-0.914	41.820	-0.042	-0.042	0.000	0.000	0.000	0.000
36	B	41	ILE	0	0.021	0.013	38.879	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	42	ALA	0	-0.066	-0.037	39.344	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.954	-0.976	40.128	-0.054	-0.054	0.000	0.000	0.000	0.000
39	B	44	LEU	0	0.057	0.036	36.867	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	45	LEU	0	-0.110	-0.052	34.552	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	46	GLU	-1	-1.038	-1.020	35.446	-0.058	-0.058	0.000	0.000	0.000	0.000
42	B	47	LEU	0	0.058	0.018	35.773	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	48	ALA	0	-0.047	-0.013	31.781	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.848	0.917	31.334	0.063	0.063	0.000	0.000	0.000	0.000
45	B	50	ASP	-1	-0.877	-0.912	32.958	-0.082	-0.082	0.000	0.000	0.000	0.000
46	B	51	GLU	-1	-0.919	-0.978	28.192	-0.124	-0.124	0.000	0.000	0.000	0.000
47	B	52	ASH	0	-0.180	-0.145	31.447	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	53	PRO	0	0.006	-0.019	30.584	0.001	0.001	0.000	0.000	0.000	0.000
49	B	54	GLU	-1	-0.942	-0.904	32.313	-0.068	-0.068	0.000	0.000	0.000	0.000
50	B	55	ASN	0	-0.006	-0.002	34.969	0.005	0.005	0.000	0.000	0.000	0.000
51	B	56	TRP	0	-0.119	-0.044	30.048	0.001	0.001	0.000	0.000	0.000	0.000
52	B	57	ILE	0	-0.005	-0.008	29.400	0.001	0.001	0.000	0.000	0.000	0.000
53	B	58	ASP	-1	-0.960	-0.958	24.431	-0.161	-0.161	0.000	0.000	0.000	0.000
54	B	59	ALA	0	-0.009	-0.027	25.364	0.007	0.007	0.000	0.000	0.000	0.000
55	B	60	GLU	-1	-0.977	-1.004	21.064	-0.132	-0.132	0.000	0.000	0.000	0.000
56	B	61	GLU	-1	-0.976	-0.965	24.527	-0.117	-0.117	0.000	0.000	0.000	0.000
57	B	62	LEU	0	-0.056	-0.024	27.359	0.010	0.010	0.000	0.000	0.000	0.000
58	B	63	PRO	0	-0.053	-0.039	29.173	0.000	0.000	0.000	0.000	0.000	0.000
59	B	64	GLU	-1	-0.937	-0.975	28.924	-0.066	-0.066	0.000	0.000	0.000	0.000
60	B	65	PRO	0	-0.142	-0.078	31.206	0.003	0.003	0.000	0.000	0.000	0.000
61	B	66	GLU	-1	-0.973	-0.973	34.216	-0.037	-0.037	0.000	0.000	0.000	0.000
62	B	67	ASP	-2	-1.919	-1.941	35.923	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ACE )