FMO DATABASE

FMODB ID: N1LKQ

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	OptAll
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	-504553.100007
FMO2-HF: Nuclear repulsion	474748.874895
FMO2-HF: Total energy	-29804.225112
FMO2-MP2: Total energy	-29892.551877

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.
-17.798	-14.849	22.118	-8.993	-16.076	-0.069

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 : -0.029 / 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	C	3	ARG	1	0.983	0.982	3.878	0.911	2.187	-0.009	-0.489	-0.777	0.002
4	C	4	LEU	0	-0.028	0.009	5.654	0.138	0.138	0.000	0.000	0.000	0.000
5	C	5	GLY	0	0.037	0.015	8.597	0.002	0.002	0.000	0.000	0.000	0.000
6	C	6	LYS	1	0.879	0.934	9.704	0.183	0.183	0.000	0.000	0.000	0.000
7	C	7	VAL	0	-0.006	0.005	11.418	0.022	0.022	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.033	-0.008	13.742	-0.013	-0.013	0.000	0.000	0.000	0.000
9	C	9	HIS	0	0.043	0.010	17.414	-0.004	-0.004	0.000	0.000	0.000	0.000
10	C	10	TYR	0	0.045	0.022	17.657	0.016	0.016	0.000	0.000	0.000	0.000
11	C	11	ALA	0	-0.007	-0.001	19.520	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.886	0.910	22.157	-0.016	-0.016	0.000	0.000	0.000	0.000
13	C	13	GLN	0	0.047	0.033	24.138	0.005	0.005	0.000	0.000	0.000	0.000
14	C	14	GLY	0	-0.017	-0.008	21.724	0.006	0.006	0.000	0.000	0.000	0.000
15	C	15	PHE	0	0.007	-0.014	18.134	0.017	0.017	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.016	0.019	12.576	-0.019	-0.019	0.000	0.000	0.000	0.000
17	C	17	ILE	0	-0.011	0.006	15.499	0.010	0.010	0.000	0.000	0.000	0.000
18	C	18	VAL	0	0.018	0.014	11.288	-0.012	-0.012	0.000	0.000	0.000	0.000
19	C	19	ARG	1	0.832	0.914	14.546	0.082	0.082	0.000	0.000	0.000	0.000
20	C	20	THR	0	-0.029	-0.028	11.087	-0.035	-0.035	0.000	0.000	0.000	0.000
21	C	21	ASN	0	-0.024	-0.023	12.286	0.006	0.006	0.000	0.000	0.000	0.000
22	C	22	TRP	0	0.024	0.010	6.897	-0.072	-0.072	0.000	0.000	0.000	0.000
23	C	23	VAL	0	0.044	0.017	13.124	0.022	0.022	0.000	0.000	0.000	0.000
24	C	24	PRO	0	-0.044	-0.021	10.220	-0.029	-0.029	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.017	-0.015	10.378	0.017	0.017	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.024	-0.007	12.801	0.050	0.050	0.000	0.000	0.000	0.000
27	C	27	ASN	0	-0.028	-0.021	14.177	0.002	0.002	0.000	0.000	0.000	0.000
28	C	28	ASP	-1	-0.766	-0.850	8.827	-0.158	-0.158	0.000	0.000	0.000	0.000
29	C	29	ARG	1	0.827	0.905	6.470	-1.628	-1.628	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.009	-0.012	7.001	0.302	0.302	0.000	0.000	0.000	0.000
31	C	31	VAL	0	0.028	0.010	2.455	-1.035	-0.731	1.795	-0.414	-1.685	0.000
32	C	32	ASP	-1	-0.718	-0.834	4.745	-0.405	-0.313	-0.001	-0.016	-0.075	0.000
33	C	33	LYS	1	0.834	0.888	3.527	-0.776	-0.244	0.014	-0.217	-0.329	-0.001
34	C	34	ARG	1	0.911	0.953	5.075	0.008	0.040	-0.001	-0.002	-0.029	0.000
35	C	35	LEU	0	0.014	0.012	2.576	0.403	-0.909	4.397	-0.610	-2.475	-0.003
36	C	36	GLN	0	-0.053	-0.030	4.662	0.407	0.478	-0.001	-0.005	-0.065	0.000
37	C	37	PHE	0	-0.039	-0.031	7.075	0.094	0.094	0.000	0.000	0.000	0.000
38	C	38	VAL	0	0.023	0.024	7.862	-0.189	-0.189	0.000	0.000	0.000	0.000
39	C	39	GLY	0	0.020	-0.004	10.244	-0.141	-0.141	0.000	0.000	0.000	0.000
40	C	40	ILE	0	-0.044	-0.007	11.021	0.148	0.148	0.000	0.000	0.000	0.000
41	C	41	VAL	0	0.018	0.010	10.815	-0.055	-0.055	0.000	0.000	0.000	0.000
42	C	42	LYS	1	0.813	0.881	13.538	-0.111	-0.111	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.823	-0.905	16.990	-0.006	-0.006	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.033	-0.021	14.745	0.005	0.005	0.000	0.000	0.000	0.000
45	C	45	PHE	0	0.030	0.034	17.643	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	46	GLY	0	0.038	0.015	20.075	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	47	PRO	0	-0.003	-0.018	22.206	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	48	VAL	0	0.083	0.032	19.761	-0.009	-0.009	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.944	0.975	18.349	0.056	0.056	0.000	0.000	0.000	0.000
50	C	50	MET	0	-0.062	-0.025	17.362	-0.015	-0.015	0.000	0.000	0.000	0.000
51	C	51	PRO	0	0.048	0.052	15.745	0.014	0.014	0.000	0.000	0.000	0.000
52	C	52	TYR	0	0.008	0.002	16.716	-0.016	-0.016	0.000	0.000	0.000	0.000
53	C	53	VAL	0	0.004	-0.001	12.385	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.001	0.013	15.702	0.005	0.005	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.016	0.003	10.884	0.013	0.013	0.000	0.000	0.000	0.000
56	C	56	LYS	1	0.845	0.928	14.752	-0.106	-0.106	0.000	0.000	0.000	0.000
57	C	57	PRO	0	-0.008	0.004	14.296	0.050	0.050	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.908	0.927	14.206	-0.248	-0.248	0.000	0.000	0.000	0.000
59	C	59	VAL	0	0.041	0.033	13.579	0.009	0.009	0.000	0.000	0.000	0.000
60	C	60	SER	0	0.009	-0.001	15.793	-0.017	-0.017	0.000	0.000	0.000	0.000
61	C	61	ASN	0	0.024	0.009	18.037	-0.014	-0.014	0.000	0.000	0.000	0.000
62	C	62	PRO	0	0.028	0.006	15.876	0.001	0.001	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.796	-0.886	16.116	0.023	0.023	0.000	0.000	0.000	0.000
64	C	64	ILE	0	-0.002	0.005	14.955	-0.014	-0.014	0.000	0.000	0.000	0.000
65	C	65	TYR	0	-0.024	-0.036	9.601	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.019	-0.005	13.337	-0.020	-0.020	0.000	0.000	0.000	0.000
67	C	67	GLY	0	0.005	0.013	14.996	-0.007	-0.007	0.000	0.000	0.000	0.000
68	C	68	GLU	-1	-0.798	-0.873	8.814	-0.297	-0.297	0.000	0.000	0.000	0.000
69	C	69	VAL	0	-0.081	-0.046	6.852	0.032	0.032	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.006	-0.005	5.846	-0.116	-0.116	0.000	0.000	0.000	0.000
71	C	71	TYR	0	-0.020	-0.021	2.534	-3.070	-1.715	3.860	-1.075	-4.141	-0.003
72	C	72	VAL	0	-0.017	0.004	4.606	0.329	0.771	0.001	-0.089	-0.355	0.000
73	C	73	ASP	-1	-0.770	-0.839	2.448	-1.906	0.523	2.798	-2.281	-2.946	-0.017
74	C	74	GLU	-1	-0.815	-0.892	1.887	-11.226	-13.641	9.266	-3.787	-3.064	-0.047
75	C	75	ARG	1	0.904	0.918	4.512	0.620	0.763	-0.001	-0.008	-0.135	0.000

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