FMO DATABASE

FMODB ID: M369Z

Calculation Name: 3Q6C-G-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6C

Chain ID: G

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	70
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-400276.757128
FMO2-HF: Nuclear repulsion	373513.987738
FMO2-HF: Total energy	-26762.769389
FMO2-MP2: Total energy	-26841.308515

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(G:38:LEU )

Summations of interaction energy for fragment #1(G: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.
-25.286	-15.103	6.695	-5.724	-11.155	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.017

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	G	40	GLN	0	0.012	-0.008	2.686	-3.094	0.722	0.804	-1.683	-2.937	-0.006
4	G	41	LYS	1	0.929	0.963	4.720	1.726	1.776	0.000	-0.010	-0.041	0.000
5	G	42	ARG	1	1.019	1.017	8.413	0.978	0.978	0.000	0.000	0.000	0.000
6	G	43	VAL	0	-0.048	-0.024	10.705	0.050	0.050	0.000	0.000	0.000	0.000
7	G	44	ILE	0	0.085	0.050	13.262	0.025	0.025	0.000	0.000	0.000	0.000
8	G	45	VAL	0	-0.046	-0.006	14.223	-0.002	-0.002	0.000	0.000	0.000	0.000
9	G	46	SER	0	-0.025	-0.016	16.267	0.038	0.038	0.000	0.000	0.000	0.000
10	G	47	ASN	0	0.024	-0.012	18.225	0.014	0.014	0.000	0.000	0.000	0.000
11	G	48	LYS	1	0.901	0.973	17.971	0.096	0.096	0.000	0.000	0.000	0.000
12	G	49	ARG	1	0.906	0.963	19.979	0.023	0.023	0.000	0.000	0.000	0.000
13	G	50	GLU	-1	-0.874	-0.935	20.934	0.014	0.014	0.000	0.000	0.000	0.000
14	G	51	LYS	1	0.855	0.931	23.427	-0.065	-0.065	0.000	0.000	0.000	0.000
15	G	52	VAL	0	0.110	0.056	25.053	0.012	0.012	0.000	0.000	0.000	0.000
16	G	53	ILE	0	-0.146	-0.100	23.755	-0.002	-0.002	0.000	0.000	0.000	0.000
17	G	54	NME	0	0.041	0.050	27.954	0.003	0.003	0.000	0.000	0.000	0.000
18	G	68	ACE	0	-0.010	-0.015	24.416	0.004	0.004	0.000	0.000	0.000	0.000
19	G	69	GLU	-1	-0.892	-0.945	25.145	0.070	0.070	0.000	0.000	0.000	0.000
20	G	70	MET	0	0.043	0.027	23.680	-0.009	-0.009	0.000	0.000	0.000	0.000
21	G	71	ARG	1	0.886	0.938	19.565	-0.109	-0.109	0.000	0.000	0.000	0.000
22	G	72	TYR	0	0.002	0.007	18.074	-0.013	-0.013	0.000	0.000	0.000	0.000
23	G	73	GLU	-1	-0.914	-0.965	16.508	0.036	0.036	0.000	0.000	0.000	0.000
24	G	74	ALA	0	0.008	0.008	13.991	-0.015	-0.015	0.000	0.000	0.000	0.000
25	G	75	SER	0	0.023	0.018	14.662	0.007	0.007	0.000	0.000	0.000	0.000
26	G	76	PHE	0	0.019	0.018	11.609	-0.025	-0.025	0.000	0.000	0.000	0.000
27	G	77	ARG	1	1.013	1.007	14.134	0.380	0.380	0.000	0.000	0.000	0.000
28	G	78	PRO	0	-0.068	-0.049	13.078	-0.058	-0.058	0.000	0.000	0.000	0.000
29	G	79	GLU	-1	-0.929	-0.975	14.545	-0.457	-0.457	0.000	0.000	0.000	0.000
30	G	80	ASN	0	-0.090	-0.035	14.849	0.044	0.044	0.000	0.000	0.000	0.000
31	G	81	GLY	0	0.061	0.017	16.641	0.060	0.060	0.000	0.000	0.000	0.000
32	G	82	GLY	0	-0.030	0.005	18.187	-0.004	-0.004	0.000	0.000	0.000	0.000
33	G	83	DLE	0	-0.001	0.001	14.507	-0.071	-0.071	0.000	0.000	0.000	0.000
34	G	84	GLU	-1	-0.935	-0.980	14.838	-0.363	-0.363	0.000	0.000	0.000	0.000
35	G	85	VAL	0	-0.017	0.002	11.114	0.047	0.047	0.000	0.000	0.000	0.000
36	G	86	VAL	0	0.025	0.011	13.880	-0.011	-0.011	0.000	0.000	0.000	0.000
37	G	87	PHE	0	-0.042	-0.022	8.505	0.039	0.039	0.000	0.000	0.000	0.000
38	G	88	ARG	1	0.927	0.976	11.320	-0.542	-0.542	0.000	0.000	0.000	0.000
39	G	89	LEU	0	-0.015	-0.017	11.398	0.031	0.031	0.000	0.000	0.000	0.000
40	G	90	ASP	-1	-0.824	-0.907	14.509	0.216	0.216	0.000	0.000	0.000	0.000
41	G	91	ALA	0	0.056	0.020	16.708	-0.031	-0.031	0.000	0.000	0.000	0.000
42	G	92	PRO	0	-0.017	-0.001	16.444	-0.033	-0.033	0.000	0.000	0.000	0.000
43	G	93	GLN	0	0.024	0.002	10.355	-0.049	-0.049	0.000	0.000	0.000	0.000
44	G	94	TYR	0	0.011	-0.017	14.504	-0.061	-0.061	0.000	0.000	0.000	0.000
45	G	95	HIS	0	-0.037	-0.046	16.891	-0.047	-0.047	0.000	0.000	0.000	0.000
46	G	96	ALA	0	-0.026	0.010	15.249	-0.016	-0.016	0.000	0.000	0.000	0.000
47	G	97	LEU	0	-0.056	-0.014	12.510	-0.046	-0.046	0.000	0.000	0.000	0.000
48	G	98	SER	0	0.040	0.016	16.488	0.043	0.043	0.000	0.000	0.000	0.000
49	G	99	VAL	0	-0.040	-0.023	18.370	-0.035	-0.035	0.000	0.000	0.000	0.000
50	G	100	GLY	0	-0.013	-0.012	19.257	0.018	0.018	0.000	0.000	0.000	0.000
51	G	101	ASP	-1	-0.903	-0.952	16.429	-0.302	-0.302	0.000	0.000	0.000	0.000
52	G	102	ARG	1	0.949	0.974	15.602	0.319	0.319	0.000	0.000	0.000	0.000
53	G	103	GLY	0	0.097	0.040	12.189	0.056	0.056	0.000	0.000	0.000	0.000
54	G	104	MET	0	-0.078	-0.020	6.201	-0.150	-0.150	0.000	0.000	0.000	0.000
55	G	105	LEU	0	-0.009	0.008	6.796	0.029	0.029	0.000	0.000	0.000	0.000
56	G	106	SER	0	0.001	-0.004	2.331	-1.901	-1.296	1.116	-0.462	-1.259	0.002
57	G	107	TYR	0	0.023	0.011	3.149	-0.133	1.034	0.311	-0.322	-1.156	-0.003
58	G	108	LYS	1	0.996	0.987	2.562	-20.061	-15.586	2.117	-2.784	-3.809	-0.011
59	G	109	GLY	0	0.020	0.019	3.781	-0.449	-0.294	0.014	-0.031	-0.138	0.000
60	G	110	THR	0	0.023	0.006	6.910	-0.414	-0.414	0.000	0.000	0.000	0.000
61	G	111	ALA	0	-0.044	-0.027	6.594	-0.207	-0.207	0.000	0.000	0.000	0.000
62	G	112	PHE	0	0.053	0.037	5.686	0.094	0.094	0.000	0.000	0.000	0.000
63	G	113	VAL	0	-0.064	-0.035	2.447	-0.076	-0.216	2.333	-0.427	-1.765	0.000
64	G	114	ALA	0	0.025	-0.009	4.811	-0.033	0.022	0.000	-0.005	-0.050	0.000
65	G	115	PHE	0	0.007	0.004	6.417	-0.370	-0.370	0.000	0.000	0.000	0.000
66	G	116	THR	0	-0.038	-0.017	7.542	0.154	0.154	0.000	0.000	0.000	0.000
67	G	117	PRO	0	0.014	0.016	9.900	-0.096	-0.096	0.000	0.000	0.000	0.000
68	G	118	ASP	-1	-0.879	-0.951	13.429	-0.643	-0.643	0.000	0.000	0.000	0.000
69	G	119	PRO	0	-0.044	-0.033	15.185	0.046	0.046	0.000	0.000	0.000	0.000
70	G	1	NME	0	-0.003	0.019	18.042	0.035	0.035	0.000	0.000	0.000	0.000

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