FMO DATABASE

FMODB ID: 82QRY

Calculation Name: 3MQK-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQK

Chain ID: C

ChEMBL ID:

UniProt ID: Q8U1R4

Base Structure: X-ray

Registration Date: 2023-03-14

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-503820.764808
FMO2-HF: Nuclear repulsion	474016.779781
FMO2-HF: Total energy	-29803.985027
FMO2-MP2: Total energy	-29892.322787

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-15.772	-7.021	9.995	-5.912	-12.834	-0.043

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.011

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	C	3	ARG	1	0.975	0.980	3.767	0.767	2.196	-0.027	-0.534	-0.869	0.002
4	C	4	LEU	0	-0.013	0.026	5.944	-0.028	-0.028	0.000	0.000	0.000	0.000
5	C	5	GLY	0	0.027	0.012	8.805	-0.043	-0.043	0.000	0.000	0.000	0.000
6	C	6	LYS	1	0.873	0.925	9.979	0.148	0.148	0.000	0.000	0.000	0.000
7	C	7	VAL	0	-0.018	0.001	11.376	0.009	0.009	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.039	-0.013	13.743	-0.008	-0.008	0.000	0.000	0.000	0.000
9	C	9	HIS	0	0.042	0.010	17.381	-0.003	-0.003	0.000	0.000	0.000	0.000
10	C	10	TYR	0	0.016	0.009	17.973	0.013	0.013	0.000	0.000	0.000	0.000
11	C	11	ALA	0	-0.017	-0.010	19.629	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.957	0.962	22.283	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	13	GLN	0	0.015	0.016	24.256	0.005	0.005	0.000	0.000	0.000	0.000
14	C	14	GLY	0	-0.018	-0.007	21.836	0.005	0.005	0.000	0.000	0.000	0.000
15	C	15	PHE	0	0.015	-0.007	18.407	0.013	0.013	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.012	0.023	12.875	-0.016	-0.016	0.000	0.000	0.000	0.000
17	C	17	ILE	0	0.017	0.015	15.871	0.003	0.003	0.000	0.000	0.000	0.000
18	C	18	VAL	0	0.008	0.016	11.321	-0.007	-0.007	0.000	0.000	0.000	0.000
19	C	19	ARG	1	0.856	0.931	14.571	0.078	0.078	0.000	0.000	0.000	0.000
20	C	20	THR	0	-0.050	-0.048	11.321	-0.032	-0.032	0.000	0.000	0.000	0.000
21	C	21	ASN	0	-0.002	-0.013	12.432	0.002	0.002	0.000	0.000	0.000	0.000
22	C	22	TRP	0	0.045	0.003	6.883	-0.094	-0.094	0.000	0.000	0.000	0.000
23	C	23	VAL	0	0.018	0.005	13.011	0.037	0.037	0.000	0.000	0.000	0.000
24	C	24	PRO	0	-0.032	-0.002	10.263	-0.032	-0.032	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.012	-0.015	10.965	0.021	0.021	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.031	-0.019	12.956	0.041	0.041	0.000	0.000	0.000	0.000
27	C	27	ASN	0	-0.033	-0.028	14.418	0.005	0.005	0.000	0.000	0.000	0.000
28	C	28	ASP	-1	-0.774	-0.837	8.836	-0.231	-0.231	0.000	0.000	0.000	0.000
29	C	29	ARG	1	0.846	0.901	6.832	-1.310	-1.310	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.010	-0.014	7.330	0.218	0.218	0.000	0.000	0.000	0.000
31	C	31	VAL	0	0.034	0.013	2.657	-1.027	-0.283	0.597	-0.236	-1.105	-0.001
32	C	32	ASP	-1	-0.744	-0.861	4.843	-0.244	-0.170	-0.001	-0.012	-0.061	0.000
33	C	33	LYS	1	0.864	0.900	3.637	-0.638	-0.165	0.009	-0.165	-0.317	-0.001
34	C	34	ARG	1	0.905	0.954	4.788	-0.224	-0.161	-0.001	-0.002	-0.060	0.000
35	C	35	LEU	0	0.016	0.017	2.468	0.333	-1.019	4.481	-0.695	-2.433	-0.003
36	C	36	GLN	0	-0.052	-0.023	4.997	0.381	0.446	-0.001	-0.002	-0.062	0.000
37	C	37	PHE	0	-0.052	-0.034	7.481	0.072	0.072	0.000	0.000	0.000	0.000
38	C	38	VAL	0	0.030	0.026	8.102	-0.144	-0.144	0.000	0.000	0.000	0.000
39	C	39	GLY	0	0.008	-0.012	10.639	-0.116	-0.116	0.000	0.000	0.000	0.000
40	C	40	ILE	0	-0.059	-0.018	11.470	0.102	0.102	0.000	0.000	0.000	0.000
41	C	41	VAL	0	0.037	0.030	11.028	-0.032	-0.032	0.000	0.000	0.000	0.000
42	C	42	LYS	1	0.818	0.888	13.793	-0.081	-0.081	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.835	-0.923	17.083	-0.026	-0.026	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.038	-0.007	14.806	0.003	0.003	0.000	0.000	0.000	0.000
45	C	45	PHE	0	0.049	0.033	17.744	0.000	0.000	0.000	0.000	0.000	0.000
46	C	46	GLY	0	0.037	0.023	19.948	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	47	PRO	0	-0.017	-0.022	21.907	-0.003	-0.003	0.000	0.000	0.000	0.000
48	C	48	VAL	0	0.088	0.037	19.809	-0.009	-0.009	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.949	0.969	18.373	0.081	0.081	0.000	0.000	0.000	0.000
50	C	50	MET	0	-0.078	-0.030	17.598	-0.016	-0.016	0.000	0.000	0.000	0.000
51	C	51	PRO	0	0.065	0.063	15.803	0.020	0.020	0.000	0.000	0.000	0.000
52	C	52	TYR	0	0.000	-0.011	16.651	-0.011	-0.011	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.002	-0.001	12.525	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.022	0.017	15.746	0.013	0.013	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.003	-0.001	11.170	0.010	0.010	0.000	0.000	0.000	0.000
56	C	56	LYS	1	0.856	0.918	15.000	-0.088	-0.088	0.000	0.000	0.000	0.000
57	C	57	PRO	0	-0.010	0.016	14.621	0.043	0.043	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.919	0.939	14.512	-0.204	-0.204	0.000	0.000	0.000	0.000
59	C	59	VAL	0	0.042	0.015	13.813	0.015	0.015	0.000	0.000	0.000	0.000
60	C	60	SER	0	0.012	0.008	16.185	-0.016	-0.016	0.000	0.000	0.000	0.000
61	C	61	ASN	0	0.039	0.015	18.415	-0.011	-0.011	0.000	0.000	0.000	0.000
62	C	62	PRO	0	0.040	0.017	15.940	0.005	0.005	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.860	-0.928	16.282	0.029	0.029	0.000	0.000	0.000	0.000
64	C	64	ILE	0	0.008	0.007	15.165	-0.013	-0.013	0.000	0.000	0.000	0.000
65	C	65	TYR	0	-0.035	-0.042	9.737	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	VAL	0	0.007	0.014	13.186	-0.015	-0.015	0.000	0.000	0.000	0.000
67	C	67	GLY	0	-0.025	0.002	14.992	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	68	GLU	-1	-0.805	-0.894	8.882	-0.170	-0.170	0.000	0.000	0.000	0.000
69	C	69	VAL	0	-0.068	-0.033	6.733	0.022	0.022	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.006	0.004	6.107	-0.065	-0.065	0.000	0.000	0.000	0.000
71	C	71	TYR	0	-0.004	-0.018	2.646	-2.939	-1.390	2.877	-0.837	-3.588	-0.002
72	C	72	VAL	0	0.009	0.009	4.569	0.047	0.356	-0.001	-0.050	-0.259	0.000
73	C	73	ASP	-1	-0.785	-0.862	2.701	-0.887	1.553	0.867	-1.324	-1.983	-0.011
74	C	74	GLU	-1	-0.826	-0.901	2.454	-10.159	-7.308	1.196	-2.052	-1.995	-0.027
75	C	75	ARG	1	0.911	0.938	4.547	0.667	0.773	-0.001	-0.003	-0.102	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)