FMO DATABASE

FMODB ID: 7GJKK

Calculation Name: 4R3Q-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3Q

Chain ID: A

ChEMBL ID:

UniProt ID: B5KM66

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	75
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-416485.634817
FMO2-HF: Nuclear repulsion	383784.013118
FMO2-HF: Total energy	-32701.621699
FMO2-MP2: Total energy	-32789.957269

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:12:ACE )

Summations of interaction energy for fragment #1(A:12: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.
1.149	2.607	-0.003	-0.712	-0.743	-0.001

Interaction energy analysis for fragmet #1(A:12:ACE )

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 : 0.002

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	14	MET	0	0.076	0.043	3.772	0.098	1.556	-0.003	-0.712	-0.743	-0.001
4	A	15	LEU	0	0.017	-0.002	4.975	0.223	0.223	0.000	0.000	0.000	0.000
5	A	16	LYS	1	0.908	0.966	6.917	0.821	0.821	0.000	0.000	0.000	0.000
6	A	17	MET	0	0.065	0.025	8.617	0.150	0.150	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.032	0.013	9.515	0.111	0.111	0.000	0.000	0.000	0.000
8	A	19	SER	0	-0.073	-0.015	10.929	0.066	0.066	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.910	-0.974	12.868	-0.428	-0.428	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.061	0.033	14.438	0.042	0.042	0.000	0.000	0.000	0.000
11	A	22	ASN	0	-0.018	-0.019	14.066	0.048	0.048	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.922	0.974	16.969	0.291	0.291	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.900	-0.952	18.929	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	25	LEU	0	-0.007	0.003	20.106	0.019	0.019	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.866	-0.880	21.121	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.924	0.956	22.333	0.171	0.171	0.000	0.000	0.000	0.000
17	A	28	LEU	0	0.029	0.031	24.837	0.009	0.009	0.000	0.000	0.000	0.000
18	A	29	LEU	0	-0.018	-0.024	24.037	0.009	0.009	0.000	0.000	0.000	0.000
19	A	30	GLH	0	-0.090	-0.113	24.528	0.006	0.006	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.898	-0.939	28.691	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	32	MET	0	0.000	-0.014	29.367	0.007	0.007	0.000	0.000	0.000	0.000
22	A	33	GLU	-1	-0.909	-0.939	31.139	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.909	0.955	32.897	0.063	0.063	0.000	0.000	0.000	0.000
24	A	35	ILE	0	-0.025	-0.017	34.866	0.004	0.004	0.000	0.000	0.000	0.000
25	A	36	SER	0	-0.003	0.002	35.335	0.005	0.005	0.000	0.000	0.000	0.000
26	A	37	VAL	0	0.000	0.007	36.421	0.004	0.004	0.000	0.000	0.000	0.000
27	A	38	GLN	0	-0.027	-0.036	38.493	0.003	0.003	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.020	0.018	40.573	0.002	0.002	0.000	0.000	0.000	0.000
29	A	40	THR	0	-0.018	-0.017	41.033	0.003	0.003	0.000	0.000	0.000	0.000
30	A	41	TRP	0	-0.020	0.000	41.413	0.002	0.002	0.000	0.000	0.000	0.000
31	A	42	MET	0	-0.026	0.002	43.415	0.001	0.001	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.015	0.010	46.548	0.001	0.001	0.000	0.000	0.000	0.000
33	A	44	TYR	0	-0.046	-0.048	46.010	0.002	0.002	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.842	-0.931	48.282	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	46	MET	0	-0.033	0.028	50.831	0.001	0.001	0.000	0.000	0.000	0.000
36	A	47	VAL	0	-0.046	-0.015	52.170	0.001	0.001	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.013	0.015	52.903	0.001	0.001	0.000	0.000	0.000	0.000
38	A	49	MET	0	-0.036	0.004	54.850	0.001	0.001	0.000	0.000	0.000	0.000
39	A	50	ARG	1	0.893	0.936	56.577	0.014	0.014	0.000	0.000	0.000	0.000
40	A	51	THR	0	0.004	-0.010	59.258	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	ASN	0	-0.035	-0.021	62.024	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.033	0.039	58.042	0.000	0.000	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.052	-0.047	59.097	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.025	0.018	56.866	0.000	0.000	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.023	0.007	57.813	0.000	0.000	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.840	-0.916	57.602	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.040	-0.047	54.869	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	59	MET	0	0.013	-0.023	53.562	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	ARG	1	0.925	0.974	53.002	0.017	0.017	0.000	0.000	0.000	0.000
50	A	61	ARG	1	0.979	0.987	52.477	0.023	0.023	0.000	0.000	0.000	0.000
51	A	62	LEU	0	-0.052	-0.010	47.105	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.928	-0.964	48.337	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.870	-0.946	48.686	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	65	ALA	0	-0.043	-0.015	46.627	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	66	PHE	0	-0.038	-0.027	44.223	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	67	LEU	0	-0.028	-0.010	43.810	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	68	ASN	0	0.005	0.012	44.625	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	CYS	0	0.020	0.012	39.407	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.960	0.981	39.956	0.021	0.021	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.998	-1.006	39.912	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.948	-0.978	39.584	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	73	MET	0	0.006	0.006	35.499	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.889	-0.933	35.546	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.904	0.946	36.655	0.030	0.030	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.014	0.001	33.394	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	TRP	0	0.008	0.009	27.596	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	78	GLN	0	-0.042	-0.040	31.996	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.943	-0.959	31.678	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.042	0.023	26.029	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.050	-0.027	28.225	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.066	-0.025	29.440	0.004	0.004	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.977	-0.983	27.200	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	84	THR	0	-0.146	-0.076	24.015	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.885	0.948	25.441	0.028	0.028	0.000	0.000	0.000	0.000
75	A	86	NME	0	0.030	0.021	27.566	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE )