FMO DATABASE

FMODB ID: 2KZLR

Calculation Name: 3MQK-C-Xray313

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: 2021-09-06

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. 1.20200116

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	-502433.495301
FMO2-HF: Nuclear repulsion	472630.381351
FMO2-HF: Total energy	-29803.11395
FMO2-MP2: Total energy	-29891.477656

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.
-92.165	-81.634	16.458	-11.433	-15.556	-0.132

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 : 1 / q_Mulliken : 0.800 / q_NPA : 0.897

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	1.008	0.999	3.767	33.896	35.265	-0.021	-0.462	-0.887	0.000
4	C	4	LEU	0	0.012	0.029	5.884	2.613	2.613	0.000	0.000	0.000	0.000
5	C	5	GLY	0	0.009	0.000	8.832	2.372	2.372	0.000	0.000	0.000	0.000
6	C	6	LYS	1	0.933	0.965	10.170	16.068	16.068	0.000	0.000	0.000	0.000
7	C	7	VAL	0	-0.005	0.012	11.741	0.411	0.411	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.047	-0.018	14.068	0.807	0.807	0.000	0.000	0.000	0.000
9	C	9	HIS	0	0.035	0.005	17.726	0.712	0.712	0.000	0.000	0.000	0.000
10	C	10	TYR	0	0.051	0.019	18.138	-0.939	-0.939	0.000	0.000	0.000	0.000
11	C	11	ALA	0	-0.009	-0.010	19.749	0.656	0.656	0.000	0.000	0.000	0.000
12	C	12	LYS	1	1.036	0.995	22.337	10.571	10.571	0.000	0.000	0.000	0.000
13	C	13	GLN	0	-0.014	0.004	24.281	-0.107	-0.107	0.000	0.000	0.000	0.000
14	C	14	GLY	0	-0.021	0.003	21.733	-0.098	-0.098	0.000	0.000	0.000	0.000
15	C	15	PHE	0	-0.018	-0.031	18.071	-0.506	-0.506	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.011	0.022	12.966	0.513	0.513	0.000	0.000	0.000	0.000
17	C	17	ILE	0	0.004	0.009	15.854	-0.524	-0.524	0.000	0.000	0.000	0.000
18	C	18	VAL	0	0.012	0.017	11.520	0.174	0.174	0.000	0.000	0.000	0.000
19	C	19	ARG	1	0.882	0.941	14.772	15.215	15.215	0.000	0.000	0.000	0.000
20	C	20	THR	0	-0.046	-0.037	11.271	-1.252	-1.252	0.000	0.000	0.000	0.000
21	C	21	ASN	0	0.012	-0.008	12.287	0.447	0.447	0.000	0.000	0.000	0.000
22	C	22	TRP	0	0.013	-0.005	6.793	-1.016	-1.016	0.000	0.000	0.000	0.000
23	C	23	VAL	0	0.016	0.006	13.152	0.545	0.545	0.000	0.000	0.000	0.000
24	C	24	PRO	0	-0.041	-0.005	10.422	-0.870	-0.870	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.050	0.022	10.947	2.749	2.749	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.022	-0.015	12.828	-0.588	-0.588	0.000	0.000	0.000	0.000
27	C	27	ASN	0	-0.032	-0.038	14.341	0.087	0.087	0.000	0.000	0.000	0.000
28	C	28	ASP	-1	-0.810	-0.879	8.748	-30.376	-30.376	0.000	0.000	0.000	0.000
29	C	29	ARG	1	0.876	0.942	7.368	33.394	33.394	0.000	0.000	0.000	0.000
30	C	30	VAL	0	0.003	-0.010	6.896	-4.047	-4.047	0.000	0.000	0.000	0.000
31	C	31	VAL	0	0.027	0.014	2.347	1.770	2.037	1.366	-0.318	-1.315	-0.004
32	C	32	ASP	-1	-0.775	-0.896	4.849	-26.638	-26.572	0.000	-0.010	-0.057	0.000
33	C	33	LYS	1	0.915	0.941	3.873	18.114	18.396	0.003	-0.067	-0.219	0.000
34	C	34	ARG	1	0.890	0.943	5.035	17.660	17.708	0.000	-0.002	-0.045	0.000
35	C	35	LEU	0	0.046	0.034	2.293	-0.005	-0.745	3.492	-0.574	-2.178	-0.007
36	C	36	GLN	0	-0.024	-0.007	4.827	1.288	1.345	0.000	-0.002	-0.054	0.000
37	C	37	PHE	0	-0.021	-0.021	7.172	-1.346	-1.346	0.000	0.000	0.000	0.000
38	C	38	VAL	0	0.019	0.027	7.756	1.614	1.614	0.000	0.000	0.000	0.000
39	C	39	GLY	0	0.006	-0.015	10.245	2.006	2.006	0.000	0.000	0.000	0.000
40	C	40	ILE	0	-0.067	-0.020	10.982	-1.544	-1.544	0.000	0.000	0.000	0.000
41	C	41	VAL	0	0.032	0.028	11.065	1.549	1.549	0.000	0.000	0.000	0.000
42	C	42	LYS	1	0.859	0.915	13.800	16.694	16.694	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.848	-0.925	17.092	-13.726	-13.726	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.041	-0.004	15.043	-1.036	-1.036	0.000	0.000	0.000	0.000
45	C	45	PHE	0	0.039	0.025	17.749	0.903	0.903	0.000	0.000	0.000	0.000
46	C	46	GLY	0	0.040	0.025	19.949	-0.473	-0.473	0.000	0.000	0.000	0.000
47	C	47	PRO	0	-0.025	-0.024	21.766	0.017	0.017	0.000	0.000	0.000	0.000
48	C	48	VAL	0	0.091	0.045	19.903	-0.672	-0.672	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.952	0.963	18.490	12.657	12.657	0.000	0.000	0.000	0.000
50	C	50	MET	0	-0.081	-0.028	17.620	-0.745	-0.745	0.000	0.000	0.000	0.000
51	C	51	PRO	0	0.042	0.049	15.713	0.923	0.923	0.000	0.000	0.000	0.000
52	C	52	TYR	0	-0.015	-0.017	16.650	-0.568	-0.568	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.007	-0.009	12.656	-0.238	-0.238	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.026	0.022	15.748	0.336	0.336	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.008	0.002	10.675	-0.475	-0.475	0.000	0.000	0.000	0.000
56	C	56	LYS	1	0.932	0.967	14.791	14.689	14.689	0.000	0.000	0.000	0.000
57	C	57	PRO	0	0.025	0.019	14.357	-1.055	-1.055	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.887	0.932	14.162	16.935	16.935	0.000	0.000	0.000	0.000
59	C	59	VAL	0	0.047	0.021	13.814	-0.063	-0.063	0.000	0.000	0.000	0.000
60	C	60	SER	0	-0.005	0.001	15.915	0.220	0.220	0.000	0.000	0.000	0.000
61	C	61	ASN	0	0.055	0.016	18.327	0.247	0.247	0.000	0.000	0.000	0.000
62	C	62	PRO	0	0.029	0.016	15.922	-0.601	-0.601	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.949	-0.972	16.388	-12.561	-12.561	0.000	0.000	0.000	0.000
64	C	64	ILE	0	-0.009	0.000	15.203	0.244	0.244	0.000	0.000	0.000	0.000
65	C	65	TYR	0	-0.020	-0.018	10.078	-0.277	-0.277	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.008	0.009	13.513	-0.935	-0.935	0.000	0.000	0.000	0.000
67	C	67	GLY	0	-0.040	-0.010	15.497	0.279	0.279	0.000	0.000	0.000	0.000
68	C	68	GLU	-1	-0.880	-0.956	10.077	-19.953	-19.953	0.000	0.000	0.000	0.000
69	C	69	VAL	0	-0.084	-0.043	6.686	-0.041	-0.041	0.000	0.000	0.000	0.000
70	C	70	LEU	0	0.002	0.009	6.329	-1.260	-1.260	0.000	0.000	0.000	0.000
71	C	71	TYR	0	-0.030	-0.026	2.694	-3.264	-1.360	1.782	-0.742	-2.944	-0.004
72	C	72	VAL	0	0.011	0.001	4.584	2.809	3.087	0.000	-0.044	-0.235	0.000
73	C	73	ASP	-1	-0.896	-0.962	2.710	-74.808	-71.297	0.661	-1.781	-2.391	-0.018
74	C	74	GLU	-1	-0.847	-0.926	1.849	-112.179	-108.815	9.175	-7.426	-5.112	-0.099
75	C	75	ARG	0	0.057	0.041	4.645	-9.563	-9.438	0.000	-0.005	-0.119	0.000

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