FMO DATABASE

FMODB ID: 7G3MK

Calculation Name: 3Q6C-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6C

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

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	71
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-408379.057896
FMO2-HF: Nuclear repulsion	381202.568363
FMO2-HF: Total energy	-27176.489534
FMO2-MP2: Total energy	-27256.23958

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:38:LEU )

Summations of interaction energy for fragment #1(A:38: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.
-22.081	-15.017	2.879	-4.265	-5.678	0.004

Interaction energy analysis for fragmet #1(A:38:LEU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.023

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	40	GLN	0	0.052	0.015	3.833	-0.019	2.203	-0.021	-1.190	-1.010	0.002
4	A	41	LYS	1	0.943	0.974	7.025	0.783	0.783	0.000	0.000	0.000	0.000
5	A	42	ARG	1	0.866	0.927	10.277	0.671	0.671	0.000	0.000	0.000	0.000
6	A	43	VAL	0	-0.053	-0.028	12.469	0.043	0.043	0.000	0.000	0.000	0.000
7	A	44	ILE	0	-0.002	-0.011	15.181	0.001	0.001	0.000	0.000	0.000	0.000
8	A	45	VAL	0	-0.030	-0.010	16.737	0.026	0.026	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.024	-0.024	18.290	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	47	ASN	0	0.021	0.002	19.858	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	48	LYS	1	0.902	0.970	19.981	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	49	ARG	1	0.886	0.960	21.715	-0.235	-0.235	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.876	-0.935	22.725	0.194	0.194	0.000	0.000	0.000	0.000
14	A	51	LYS	1	0.847	0.903	23.548	-0.280	-0.280	0.000	0.000	0.000	0.000
15	A	52	VAL	0	0.064	0.037	26.445	0.018	0.018	0.000	0.000	0.000	0.000
16	A	53	ILE	0	-0.133	-0.083	24.883	0.005	0.005	0.000	0.000	0.000	0.000
17	A	54	ASN	0	0.093	0.045	29.002	0.002	0.002	0.000	0.000	0.000	0.000
18	A	55	NME	0	-0.021	0.003	27.876	0.008	0.008	0.000	0.000	0.000	0.000
19	A	68	ACE	0	-0.056	-0.041	26.174	0.008	0.008	0.000	0.000	0.000	0.000
20	A	69	GLU	-1	-0.826	-0.916	26.751	0.196	0.196	0.000	0.000	0.000	0.000
21	A	70	MET	0	-0.008	0.029	25.982	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	71	ARG	1	0.868	0.931	19.306	-0.409	-0.409	0.000	0.000	0.000	0.000
23	A	72	TYR	0	0.027	0.009	19.792	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	73	GLU	-1	-0.890	-0.956	17.920	0.378	0.378	0.000	0.000	0.000	0.000
25	A	74	ALA	0	0.036	0.021	15.792	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	75	SER	0	-0.009	-0.001	15.905	0.066	0.066	0.000	0.000	0.000	0.000
27	A	76	PHE	0	0.008	-0.002	13.332	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	77	ARG	1	0.952	0.976	15.416	0.077	0.077	0.000	0.000	0.000	0.000
29	A	78	PRO	0	-0.020	-0.003	14.427	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	79	GLU	-1	-0.786	-0.876	16.505	-0.458	-0.458	0.000	0.000	0.000	0.000
31	A	80	ASN	0	-0.100	-0.078	15.659	0.049	0.049	0.000	0.000	0.000	0.000
32	A	81	GLY	0	0.017	0.019	19.785	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	82	GLY	0	0.019	0.014	19.175	0.030	0.030	0.000	0.000	0.000	0.000
34	A	83	DLE	0	-0.024	-0.010	16.645	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	84	GLU	-1	-0.913	-0.953	16.593	0.013	0.013	0.000	0.000	0.000	0.000
36	A	85	VAL	0	0.003	0.005	11.112	0.032	0.032	0.000	0.000	0.000	0.000
37	A	86	VAL	0	0.003	0.004	14.512	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	87	PHE	0	-0.002	0.007	8.582	0.096	0.096	0.000	0.000	0.000	0.000
39	A	88	ARG	1	0.928	0.963	13.664	-0.692	-0.692	0.000	0.000	0.000	0.000
40	A	89	LEU	0	-0.025	-0.007	13.397	0.097	0.097	0.000	0.000	0.000	0.000
41	A	90	ASP	-1	-0.858	-0.932	16.095	0.425	0.425	0.000	0.000	0.000	0.000
42	A	91	ALA	0	0.061	0.006	18.735	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	92	PRO	0	-0.009	0.003	19.640	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	93	GLN	0	0.028	0.015	14.057	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	94	TYR	0	-0.011	-0.015	17.362	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	95	HIS	0	-0.041	-0.044	19.149	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	96	ALA	0	-0.003	0.021	18.008	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	97	LEU	0	-0.035	-0.003	15.011	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	98	SER	0	0.059	0.018	19.122	0.022	0.022	0.000	0.000	0.000	0.000
50	A	99	VAL	0	-0.039	-0.025	21.186	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	100	GLY	0	0.000	0.006	21.512	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	101	ASP	-1	-0.872	-0.931	19.463	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	102	ARG	1	0.904	0.951	17.999	0.220	0.220	0.000	0.000	0.000	0.000
54	A	103	GLY	0	0.042	0.024	15.851	0.015	0.015	0.000	0.000	0.000	0.000
55	A	104	MET	0	-0.056	0.000	9.966	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	105	LEU	0	0.006	0.012	8.412	0.090	0.090	0.000	0.000	0.000	0.000
57	A	106	SER	0	-0.014	-0.018	5.448	-0.595	-0.595	0.000	0.000	0.000	0.000
58	A	107	TYR	0	-0.016	-0.018	4.251	0.250	0.451	0.000	-0.038	-0.163	0.000
59	A	108	LYS	1	0.967	0.986	2.297	-20.034	-15.634	2.885	-3.010	-4.275	0.002
60	A	109	GLY	0	0.024	0.020	3.794	-1.491	-1.362	0.015	-0.017	-0.127	0.000
61	A	110	THR	0	0.035	0.000	6.269	-0.398	-0.398	0.000	0.000	0.000	0.000
62	A	111	ALA	0	-0.026	-0.009	7.026	-0.364	-0.364	0.000	0.000	0.000	0.000
63	A	112	PHE	0	0.022	0.017	6.719	0.367	0.367	0.000	0.000	0.000	0.000
64	A	113	VAL	0	-0.062	-0.035	4.331	0.273	0.385	0.000	-0.010	-0.103	0.000
65	A	114	ALA	0	0.051	-0.004	7.354	-0.170	-0.170	0.000	0.000	0.000	0.000
66	A	115	PHE	0	-0.010	0.013	9.435	-0.147	-0.147	0.000	0.000	0.000	0.000
67	A	116	THR	0	-0.008	0.008	12.113	0.090	0.090	0.000	0.000	0.000	0.000
68	A	117	PRO	0	0.002	0.006	14.213	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	118	ASP	-1	-0.798	-0.918	17.370	-0.431	-0.431	0.000	0.000	0.000	0.000
70	A	119	PRO	0	-0.040	-0.018	18.771	0.036	0.036	0.000	0.000	0.000	0.000
71	A	1	NME	0	0.013	0.016	21.262	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:LEU )