FMO DATABASE

FMODB ID: 2K1VR

Calculation Name: 2GMQ-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GMQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KUD5

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	104
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-823405.09315
FMO2-HF: Nuclear repulsion	782143.487254
FMO2-HF: Total energy	-41261.605896
FMO2-MP2: Total energy	-41383.274044

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
2.195	2.979	-0.005	-0.378	-0.401	0

Interaction energy analysis for fragmet #1(A:11:ACE )

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 : 0.002

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

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].
3	A	13	MET	0	-0.034	-0.016	3.840	1.070	1.854	-0.005	-0.378	-0.401
4	A	14	LYS	1	0.996	1.008	7.136	0.093	0.093	0.000	0.000	0.000
5	A	15	GLU	-1	-0.902	-0.943	8.807	-0.228	-0.228	0.000	0.000	0.000
6	A	16	ILE	0	-0.025	-0.019	12.615	0.043	0.043	0.000	0.000	0.000
7	A	17	ALA	0	0.015	0.023	15.448	-0.007	-0.007	0.000	0.000	0.000
8	A	18	ILE	0	-0.055	-0.030	18.764	0.020	0.020	0.000	0.000	0.000
9	A	19	GLN	0	-0.019	-0.019	21.732	-0.010	-0.010	0.000	0.000	0.000
10	A	20	GLU	-1	-0.797	-0.921	25.438	-0.037	-0.037	0.000	0.000	0.000
11	A	21	LYS	1	0.966	0.990	26.899	0.035	0.035	0.000	0.000	0.000
12	A	22	ASP	-1	-0.851	-0.914	25.789	-0.014	-0.014	0.000	0.000	0.000
13	A	23	LEU	0	-0.038	-0.010	22.409	0.006	0.006	0.000	0.000	0.000
14	A	24	THR	0	-0.084	-0.037	26.322	0.001	0.001	0.000	0.000	0.000
15	A	25	LEU	0	0.044	0.020	25.733	0.001	0.001	0.000	0.000	0.000
16	A	26	GLN	0	0.017	0.014	26.461	0.004	0.004	0.000	0.000	0.000
17	A	27	TRP	0	0.051	0.034	27.103	-0.004	-0.004	0.000	0.000	0.000
18	A	28	ARG	1	0.951	0.955	25.724	0.039	0.039	0.000	0.000	0.000
19	A	29	GLY	0	0.050	0.023	30.468	-0.002	-0.002	0.000	0.000	0.000
20	A	30	ASN	0	-0.014	0.006	33.032	0.000	0.000	0.000	0.000	0.000
21	A	31	THR	0	0.038	0.019	33.877	-0.002	-0.002	0.000	0.000	0.000
22	A	32	GLY	0	0.012	0.017	31.545	-0.003	-0.003	0.000	0.000	0.000
23	A	33	LYS	1	0.981	0.987	21.905	0.085	0.085	0.000	0.000	0.000
24	A	34	LEU	0	0.013	0.006	23.327	0.009	0.009	0.000	0.000	0.000
25	A	35	VAL	0	-0.105	-0.039	23.646	-0.006	-0.006	0.000	0.000	0.000
26	A	36	LYS	1	0.934	0.967	21.851	0.004	0.004	0.000	0.000	0.000
27	A	37	VAL	0	0.050	0.044	20.743	0.001	0.001	0.000	0.000	0.000
28	A	38	ARG	1	0.879	0.944	22.013	-0.003	-0.003	0.000	0.000	0.000
29	A	39	LEU	0	0.061	0.031	20.933	-0.005	-0.005	0.000	0.000	0.000
30	A	40	LYS	1	0.900	0.936	24.494	0.025	0.025	0.000	0.000	0.000
31	A	41	ASN	0	0.030	-0.013	27.316	0.005	0.005	0.000	0.000	0.000
32	A	42	THR	0	0.015	0.007	28.919	0.004	0.004	0.000	0.000	0.000
33	A	43	ARG	1	0.911	0.961	22.361	0.021	0.021	0.000	0.000	0.000
34	A	44	ALA	0	0.024	0.009	24.179	0.003	0.003	0.000	0.000	0.000
35	A	45	MET	0	-0.006	-0.005	24.757	0.009	0.009	0.000	0.000	0.000
36	A	46	GLU	-1	-0.912	-0.952	25.176	0.004	0.004	0.000	0.000	0.000
37	A	47	MET	0	-0.013	-0.017	20.630	0.005	0.005	0.000	0.000	0.000
38	A	48	TRP	0	0.027	0.026	21.691	0.008	0.008	0.000	0.000	0.000
39	A	49	TYR	0	-0.008	-0.019	23.526	0.009	0.009	0.000	0.000	0.000
40	A	50	ASN	0	-0.019	-0.013	22.141	0.007	0.007	0.000	0.000	0.000
41	A	51	LYS	1	0.867	0.944	18.828	-0.073	-0.073	0.000	0.000	0.000
42	A	52	GLN	0	0.027	0.031	17.622	0.011	0.011	0.000	0.000	0.000
43	A	53	ILE	0	-0.043	-0.032	15.566	-0.004	-0.004	0.000	0.000	0.000
44	A	54	THR	0	-0.049	-0.026	15.328	0.004	0.004	0.000	0.000	0.000
45	A	55	GLU	-1	-0.903	-0.980	15.849	0.114	0.114	0.000	0.000	0.000
46	A	56	GLU	-1	-0.943	-0.967	12.749	0.409	0.409	0.000	0.000	0.000
47	A	57	ASN	0	0.084	0.061	11.297	0.025	0.025	0.000	0.000	0.000
48	A	58	ILE	0	-0.054	-0.025	11.270	-0.026	-0.026	0.000	0.000	0.000
49	A	59	GLN	0	-0.048	-0.062	10.210	-0.033	-0.033	0.000	0.000	0.000
50	A	60	GLU	-1	-0.890	-0.934	7.074	0.498	0.498	0.000	0.000	0.000
51	A	61	ILE	0	-0.118	-0.042	7.777	-0.214	-0.214	0.000	0.000	0.000
52	A	62	THR	0	0.043	0.010	7.244	-0.037	-0.037	0.000	0.000	0.000
53	A	63	THR	0	-0.017	-0.010	10.248	0.004	0.004	0.000	0.000	0.000
54	A	64	LEU	0	-0.004	0.000	13.615	0.027	0.027	0.000	0.000	0.000
55	A	65	ASN	0	0.030	0.005	16.900	0.001	0.001	0.000	0.000	0.000
56	A	66	ILE	0	-0.016	-0.007	19.245	0.021	0.021	0.000	0.000	0.000
57	A	67	ILE	0	0.040	0.024	22.255	-0.003	-0.003	0.000	0.000	0.000
58	A	68	LYS	1	0.919	0.938	25.244	0.056	0.056	0.000	0.000	0.000
59	A	69	ASN	0	-0.068	-0.043	29.048	-0.001	-0.001	0.000	0.000	0.000
60	A	70	GLY	0	0.017	0.011	30.144	-0.001	-0.001	0.000	0.000	0.000
61	A	71	LYS	1	0.903	0.969	28.467	0.066	0.066	0.000	0.000	0.000
62	A	72	SER	0	-0.025	-0.020	22.923	-0.001	-0.001	0.000	0.000	0.000
63	A	73	LEU	0	0.024	0.016	22.700	-0.002	-0.002	0.000	0.000	0.000
64	A	74	ALA	0	0.036	0.031	17.413	0.006	0.006	0.000	0.000	0.000
65	A	75	LEU	0	-0.058	-0.040	18.140	0.003	0.003	0.000	0.000	0.000
66	A	76	GLU	-1	-0.845	-0.933	13.276	-0.381	-0.381	0.000	0.000	0.000
67	A	77	VAL	0	-0.004	-0.003	12.660	0.050	0.050	0.000	0.000	0.000
68	A	78	TYR	0	-0.045	-0.042	13.068	-0.038	-0.038	0.000	0.000	0.000
69	A	79	PRO	0	0.073	0.030	8.836	0.022	0.022	0.000	0.000	0.000
70	A	80	GLU	-1	-0.873	-0.930	8.774	0.255	0.255	0.000	0.000	0.000
71	A	81	LYS	1	0.843	0.929	12.543	0.049	0.049	0.000	0.000	0.000
72	A	82	SER	0	-0.039	-0.005	13.396	-0.015	-0.015	0.000	0.000	0.000
73	A	83	ILE	0	0.030	0.033	15.785	0.027	0.027	0.000	0.000	0.000
74	A	84	TYR	0	0.066	0.028	17.482	-0.015	-0.015	0.000	0.000	0.000
75	A	85	VAL	0	-0.047	-0.018	21.273	-0.001	-0.001	0.000	0.000	0.000
76	A	86	LYS	1	1.046	1.012	24.824	-0.034	-0.034	0.000	0.000	0.000
77	A	87	PRO	0	-0.044	-0.013	28.344	-0.006	-0.006	0.000	0.000	0.000
78	A	88	ASN	0	-0.017	0.005	29.977	0.000	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.012	0.005	33.213	0.001	0.001	0.000	0.000	0.000
80	A	90	GLY	0	-0.012	-0.007	34.001	0.002	0.002	0.000	0.000	0.000
81	A	91	ARG	1	0.926	0.958	32.478	-0.018	-0.018	0.000	0.000	0.000
82	A	92	ILE	0	0.055	0.040	25.172	0.003	0.003	0.000	0.000	0.000
83	A	93	ASN	0	0.008	-0.005	24.403	-0.012	-0.012	0.000	0.000	0.000
84	A	94	VAL	0	-0.029	-0.018	23.981	0.001	0.001	0.000	0.000	0.000
85	A	95	PRO	0	0.060	0.042	18.882	0.002	0.002	0.000	0.000	0.000
86	A	96	VAL	0	-0.080	-0.034	19.771	-0.015	-0.015	0.000	0.000	0.000
87	A	97	PHE	0	0.081	0.037	14.300	0.006	0.006	0.000	0.000	0.000
88	A	98	PHE	0	-0.015	-0.025	17.280	-0.004	-0.004	0.000	0.000	0.000
89	A	99	ILE	0	-0.012	-0.012	17.205	-0.014	-0.014	0.000	0.000	0.000
90	A	100	LYS	1	0.873	0.946	11.930	0.336	0.336	0.000	0.000	0.000
91	A	101	THR	0	0.031	0.018	17.840	-0.001	-0.001	0.000	0.000	0.000
92	A	102	PRO	0	-0.056	-0.025	19.456	0.020	0.020	0.000	0.000	0.000
93	A	103	ILE	0	0.085	0.045	23.116	-0.004	-0.004	0.000	0.000	0.000
94	A	104	ASN	0	0.024	-0.003	25.498	0.002	0.002	0.000	0.000	0.000
95	A	105	ARG	1	0.838	0.911	29.028	0.035	0.035	0.000	0.000	0.000
96	A	106	GLY	0	0.046	0.024	31.216	0.000	0.000	0.000	0.000	0.000
97	A	107	VAL	0	0.067	0.032	28.757	0.000	0.000	0.000	0.000	0.000
98	A	108	PHE	0	-0.021	-0.018	25.238	-0.003	-0.003	0.000	0.000	0.000
99	A	109	GLU	-1	-0.823	-0.920	29.472	-0.046	-0.046	0.000	0.000	0.000
100	A	110	GLU	-1	-0.959	-0.966	33.012	-0.055	-0.055	0.000	0.000	0.000
101	A	111	ILE	0	-0.067	-0.025	26.999	0.000	0.000	0.000	0.000	0.000
102	A	112	PHE	0	-0.042	-0.030	25.551	0.002	0.002	0.000	0.000	0.000
103	A	113	GLY	0	0.048	0.051	31.625	0.003	0.003	0.000	0.000	0.000
104	A	114	NME	0	-0.041	-0.022	34.894	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )