FMO DATABASE

FMODB ID: K3423

Calculation Name: 3Q6C-A-Xray372

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: 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	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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-403081.798103
FMO2-HF: Nuclear repulsion	376095.005005
FMO2-HF: Total energy	-26986.793098
FMO2-MP2: Total energy	-27065.840296

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.
-21.214	-14.614	3.983	-4.387	-6.197	0.005

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 : -0.026 / q_NPA : -0.022

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

Sort

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	0.043	0.008	3.833	-0.214	2.075	-0.028	-1.219	-1.043	0.001
4	A	41	LYS	1	0.955	0.981	7.010	0.902	0.902	0.000	0.000	0.000	0.000
5	A	42	ARG	1	0.852	0.911	10.246	0.709	0.709	0.000	0.000	0.000	0.000
6	A	43	VAL	0	-0.066	-0.032	12.535	0.045	0.045	0.000	0.000	0.000	0.000
7	A	44	ILE	0	0.021	-0.003	15.148	0.007	0.007	0.000	0.000	0.000	0.000
8	A	45	VAL	0	-0.036	-0.014	16.607	0.015	0.015	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.041	-0.054	18.249	0.005	0.005	0.000	0.000	0.000	0.000
10	A	47	ASN	0	0.015	-0.003	19.818	0.006	0.006	0.000	0.000	0.000	0.000
11	A	48	LYS	1	0.871	0.943	19.948	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	49	ARG	1	0.856	0.928	21.684	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.834	-0.899	22.700	0.157	0.157	0.000	0.000	0.000	0.000
14	A	51	LYS	1	0.802	0.878	22.666	-0.243	-0.243	0.000	0.000	0.000	0.000
15	A	52	VAL	0	0.054	0.034	26.422	0.016	0.016	0.000	0.000	0.000	0.000
16	A	53	ILE	0	-0.096	-0.062	24.780	0.004	0.004	0.000	0.000	0.000	0.000
17	A	54	ASN	0	0.050	0.035	28.976	0.001	0.001	0.000	0.000	0.000	0.000
18	A	69	GLU	-1	-0.874	-0.935	27.186	0.208	0.208	0.000	0.000	0.000	0.000
19	A	70	MET	0	-0.012	0.011	26.090	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	71	ARG	1	0.831	0.898	18.704	-0.359	-0.359	0.000	0.000	0.000	0.000
21	A	72	TYR	0	-0.014	-0.025	19.872	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	73	GLU	-1	-0.782	-0.873	17.895	0.311	0.311	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.037	0.024	15.809	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	75	SER	0	-0.010	-0.003	15.868	0.052	0.052	0.000	0.000	0.000	0.000
25	A	76	PHE	0	-0.009	-0.010	13.270	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	77	ARG	1	0.881	0.918	15.374	0.133	0.133	0.000	0.000	0.000	0.000
27	A	78	PRO	0	0.003	-0.002	14.567	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	79	GLU	-1	-0.810	-0.874	16.509	-0.502	-0.502	0.000	0.000	0.000	0.000
29	A	80	ASN	0	-0.049	-0.041	18.738	0.075	0.075	0.000	0.000	0.000	0.000
30	A	81	GLY	0	-0.018	-0.018	18.374	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	82	GLY	0	0.012	0.026	19.167	0.036	0.036	0.000	0.000	0.000	0.000
32	A	83	DLE	0	-0.021	-0.019	16.528	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	84	GLU	-1	-0.815	-0.862	16.543	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	85	VAL	0	0.000	0.002	11.067	0.031	0.031	0.000	0.000	0.000	0.000
35	A	86	VAL	0	-0.001	-0.003	14.500	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	87	PHE	0	0.003	0.010	8.354	0.077	0.077	0.000	0.000	0.000	0.000
37	A	88	ARG	1	0.913	0.963	13.626	-0.596	-0.596	0.000	0.000	0.000	0.000
38	A	89	LEU	0	-0.019	-0.004	13.299	0.084	0.084	0.000	0.000	0.000	0.000
39	A	90	ASP	-1	-0.867	-0.926	16.086	0.383	0.383	0.000	0.000	0.000	0.000
40	A	91	ALA	0	0.080	0.013	18.737	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	92	PRO	0	-0.004	-0.001	19.689	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	93	GLN	0	0.023	0.008	14.081	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	94	TYR	0	0.019	0.005	17.375	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	95	HIS	0	-0.047	-0.035	19.147	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	96	ALA	0	-0.004	0.021	18.050	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	97	LEU	0	-0.040	-0.005	14.971	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	98	SER	0	0.051	0.016	19.121	0.031	0.031	0.000	0.000	0.000	0.000
48	A	99	VAL	0	-0.037	-0.022	21.173	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	100	GLY	0	0.023	0.020	21.484	0.002	0.002	0.000	0.000	0.000	0.000
50	A	101	ASP	-1	-0.847	-0.919	19.453	-0.181	-0.181	0.000	0.000	0.000	0.000
51	A	102	ARG	1	0.847	0.918	17.967	0.249	0.249	0.000	0.000	0.000	0.000
52	A	103	GLY	0	0.046	0.027	15.845	0.025	0.025	0.000	0.000	0.000	0.000
53	A	104	MET	0	-0.050	0.003	9.983	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	105	LEU	0	-0.001	0.007	8.471	0.089	0.089	0.000	0.000	0.000	0.000
55	A	106	SER	0	-0.005	-0.015	5.500	-0.633	-0.633	0.000	0.000	0.000	0.000
56	A	107	TYR	0	-0.026	-0.021	4.219	0.342	0.540	-0.001	-0.042	-0.155	0.000
57	A	108	LYS	1	0.972	0.983	2.232	-19.502	-15.638	3.997	-3.102	-4.759	0.004
58	A	109	GLY	0	0.029	0.027	3.746	-1.080	-0.953	0.016	-0.014	-0.129	0.000
59	A	110	THR	0	0.017	-0.006	6.245	-0.414	-0.414	0.000	0.000	0.000	0.000
60	A	111	ALA	0	-0.014	-0.004	7.090	-0.311	-0.311	0.000	0.000	0.000	0.000
61	A	112	PHE	0	0.026	0.011	6.696	0.248	0.248	0.000	0.000	0.000	0.000
62	A	113	VAL	0	-0.068	-0.038	4.272	0.245	0.367	-0.001	-0.010	-0.111	0.000
63	A	114	ALA	0	0.059	0.015	7.372	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	115	PHE	0	-0.022	-0.005	9.440	-0.176	-0.176	0.000	0.000	0.000	0.000
65	A	116	THR	0	0.001	0.016	12.092	0.093	0.093	0.000	0.000	0.000	0.000
66	A	117	PRO	0	-0.006	0.003	14.231	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	118	ASP	-1	-0.780	-0.897	17.378	-0.485	-0.485	0.000	0.000	0.000	0.000
68	A	119	PRO	0	-0.026	-0.005	18.633	0.044	0.044	0.000	0.000	0.000	0.000

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