FMO DATABASE

FMODB ID: MM7QZ

Calculation Name: 2GSC-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PD29

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	119
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-982562.032445
FMO2-HF: Nuclear repulsion	935314.196315
FMO2-HF: Total energy	-47247.836131
FMO2-MP2: Total energy	-47386.385286

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
0.55	1.227	-0.004	-0.282	-0.391	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.009

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	10	PRO	0	-0.050	-0.002	3.886	1.203	1.880	-0.004	-0.282	-0.391
4	A	11	HIS	0	0.075	0.003	6.411	0.030	0.030	0.000	0.000	0.000
5	A	12	GLU	-1	-0.865	-0.918	6.265	-0.862	-0.862	0.000	0.000	0.000
6	A	13	ARG	1	0.928	0.960	6.481	0.120	0.120	0.000	0.000	0.000
7	A	14	LEU	0	-0.077	-0.027	9.728	0.069	0.069	0.000	0.000	0.000
8	A	15	ASP	-1	-0.794	-0.901	12.930	-0.080	-0.080	0.000	0.000	0.000
9	A	16	ALA	0	-0.015	-0.009	16.031	-0.008	-0.008	0.000	0.000	0.000
10	A	17	TRP	0	0.013	0.011	11.061	-0.029	-0.029	0.000	0.000	0.000
11	A	18	ARG	1	0.981	0.986	12.108	0.061	0.061	0.000	0.000	0.000
12	A	19	ASP	-1	-0.729	-0.867	14.992	-0.085	-0.085	0.000	0.000	0.000
13	A	20	SER	0	-0.080	-0.042	16.760	0.000	0.000	0.000	0.000	0.000
14	A	21	MET	0	0.003	-0.011	13.918	-0.008	-0.008	0.000	0.000	0.000
15	A	22	GLU	-1	-0.908	-0.936	17.326	-0.070	-0.070	0.000	0.000	0.000
16	A	23	LEU	0	0.003	-0.013	19.730	0.011	0.011	0.000	0.000	0.000
17	A	24	VAL	0	-0.035	-0.024	19.338	0.009	0.009	0.000	0.000	0.000
18	A	25	GLU	-1	-0.891	-0.934	20.192	-0.095	-0.095	0.000	0.000	0.000
19	A	26	MET	0	0.008	0.000	22.140	0.010	0.010	0.000	0.000	0.000
20	A	27	ILE	0	-0.005	0.011	24.914	0.008	0.008	0.000	0.000	0.000
21	A	28	TYR	0	-0.048	-0.033	22.562	0.008	0.008	0.000	0.000	0.000
22	A	29	ARG	1	0.923	0.960	23.261	0.085	0.085	0.000	0.000	0.000
23	A	30	LEU	0	-0.005	0.012	28.047	0.007	0.007	0.000	0.000	0.000
24	A	31	THR	0	-0.066	-0.050	29.051	0.002	0.002	0.000	0.000	0.000
25	A	32	GLU	-1	-0.984	-0.985	28.080	-0.074	-0.074	0.000	0.000	0.000
26	A	33	VAL	0	-0.026	-0.006	32.135	0.004	0.004	0.000	0.000	0.000
27	A	34	PHE	0	-0.016	-0.011	34.223	0.002	0.002	0.000	0.000	0.000
28	A	35	PRO	0	0.016	0.018	36.540	0.001	0.001	0.000	0.000	0.000
29	A	36	ASP	-1	-0.852	-0.947	37.428	-0.056	-0.056	0.000	0.000	0.000
30	A	37	GLN	0	-0.098	-0.044	38.915	-0.003	-0.003	0.000	0.000	0.000
31	A	38	GLU	-1	-0.765	-0.877	36.601	-0.061	-0.061	0.000	0.000	0.000
32	A	39	ARG	1	0.948	0.978	29.833	0.073	0.073	0.000	0.000	0.000
33	A	40	TYR	0	-0.057	-0.041	33.239	-0.008	-0.008	0.000	0.000	0.000
34	A	41	GLY	0	0.003	0.015	34.825	-0.001	-0.001	0.000	0.000	0.000
35	A	42	LEU	0	0.050	0.003	33.963	-0.006	-0.006	0.000	0.000	0.000
36	A	43	THR	0	-0.057	-0.002	31.967	-0.008	-0.008	0.000	0.000	0.000
37	A	44	ALA	0	0.019	0.003	29.809	-0.008	-0.008	0.000	0.000	0.000
38	A	45	GLN	0	-0.050	-0.031	29.193	-0.007	-0.007	0.000	0.000	0.000
39	A	46	LEU	0	0.027	0.013	29.185	-0.008	-0.008	0.000	0.000	0.000
40	A	47	ARG	1	0.896	0.947	25.771	0.093	0.093	0.000	0.000	0.000
41	A	48	ARG	1	0.944	0.979	24.511	0.109	0.109	0.000	0.000	0.000
42	A	49	ALA	0	0.037	0.024	24.458	-0.014	-0.014	0.000	0.000	0.000
43	A	50	ALA	0	0.019	-0.001	23.360	-0.011	-0.011	0.000	0.000	0.000
44	A	51	VAL	0	0.035	0.009	19.355	-0.017	-0.017	0.000	0.000	0.000
45	A	52	SER	0	-0.023	-0.003	19.343	-0.040	-0.040	0.000	0.000	0.000
46	A	53	ILE	0	0.025	0.015	19.761	-0.018	-0.018	0.000	0.000	0.000
47	A	54	PRO	0	0.009	0.013	15.412	-0.022	-0.022	0.000	0.000	0.000
48	A	55	SER	0	-0.036	-0.036	15.093	-0.069	-0.069	0.000	0.000	0.000
49	A	56	ASN	0	0.014	0.003	15.405	-0.044	-0.044	0.000	0.000	0.000
50	A	57	ILE	0	-0.008	-0.008	13.711	-0.010	-0.010	0.000	0.000	0.000
51	A	58	ALA	0	-0.072	-0.051	11.152	-0.025	-0.025	0.000	0.000	0.000
52	A	59	GLU	-1	-0.894	-0.945	11.677	-0.423	-0.423	0.000	0.000	0.000
53	A	60	GLY	0	-0.007	-0.004	14.172	0.020	0.020	0.000	0.000	0.000
54	A	61	ALA	0	-0.117	-0.061	10.625	0.032	0.032	0.000	0.000	0.000
55	A	62	ALA	0	0.010	0.007	10.085	-0.086	-0.086	0.000	0.000	0.000
56	A	63	ARG	1	0.906	0.944	11.217	0.328	0.328	0.000	0.000	0.000
57	A	64	ARG	1	0.864	0.934	10.643	0.282	0.282	0.000	0.000	0.000
58	A	65	SER	0	0.019	0.016	13.596	0.030	0.030	0.000	0.000	0.000
59	A	66	THR	0	-0.011	-0.033	16.812	0.022	0.022	0.000	0.000	0.000
60	A	67	PRO	0	0.016	0.016	19.669	-0.005	-0.005	0.000	0.000	0.000
61	A	68	ASP	-1	-0.920	-0.946	18.937	-0.183	-0.183	0.000	0.000	0.000
62	A	69	TYR	0	0.110	0.063	14.026	-0.024	-0.024	0.000	0.000	0.000
63	A	70	SER	0	0.037	-0.004	18.060	-0.010	-0.010	0.000	0.000	0.000
64	A	71	ARG	1	0.962	0.990	21.214	0.164	0.164	0.000	0.000	0.000
65	A	72	PHE	0	0.044	0.027	17.945	0.008	0.008	0.000	0.000	0.000
66	A	73	LEU	0	0.002	0.004	16.797	-0.003	-0.003	0.000	0.000	0.000
67	A	74	SER	0	-0.031	-0.019	20.499	0.013	0.013	0.000	0.000	0.000
68	A	75	ILE	0	0.012	0.011	22.231	0.010	0.010	0.000	0.000	0.000
69	A	76	ALA	0	0.018	0.016	19.942	0.006	0.006	0.000	0.000	0.000
70	A	77	ARG	1	0.957	0.972	22.054	0.097	0.097	0.000	0.000	0.000
71	A	78	GLY	0	0.005	0.004	24.900	0.011	0.011	0.000	0.000	0.000
72	A	79	SER	0	0.028	0.029	23.907	0.003	0.003	0.000	0.000	0.000
73	A	80	LEU	0	-0.001	0.007	24.278	0.005	0.005	0.000	0.000	0.000
74	A	81	SER	0	-0.016	0.000	26.282	0.010	0.010	0.000	0.000	0.000
75	A	82	GLU	-1	-0.925	-0.953	28.569	-0.105	-0.105	0.000	0.000	0.000
76	A	83	LEU	0	-0.006	-0.013	25.917	0.005	0.005	0.000	0.000	0.000
77	A	84	ASP	-1	-0.886	-0.947	29.147	-0.061	-0.061	0.000	0.000	0.000
78	A	85	THR	0	-0.017	-0.008	31.257	0.007	0.007	0.000	0.000	0.000
79	A	86	GLN	0	-0.018	-0.030	31.003	0.002	0.002	0.000	0.000	0.000
80	A	87	VAL	0	0.024	0.014	30.123	0.003	0.003	0.000	0.000	0.000
81	A	88	GLN	0	-0.055	-0.026	33.276	0.008	0.008	0.000	0.000	0.000
82	A	89	ILE	0	-0.048	-0.013	36.579	0.004	0.004	0.000	0.000	0.000
83	A	90	ALA	0	0.034	0.010	35.095	0.003	0.003	0.000	0.000	0.000
84	A	91	ALA	0	-0.002	0.011	37.101	0.003	0.003	0.000	0.000	0.000
85	A	92	ARG	1	0.885	0.929	38.712	0.047	0.047	0.000	0.000	0.000
86	A	93	LEU	0	-0.048	-0.017	39.675	0.002	0.002	0.000	0.000	0.000
87	A	94	GLY	0	-0.006	0.014	41.613	0.001	0.001	0.000	0.000	0.000
88	A	95	TYR	0	-0.043	-0.025	37.649	0.001	0.001	0.000	0.000	0.000
89	A	96	SER	0	0.001	0.004	35.665	-0.001	-0.001	0.000	0.000	0.000
90	A	97	ARG	1	0.988	1.009	35.803	0.044	0.044	0.000	0.000	0.000
91	A	98	SER	0	0.044	0.004	37.095	-0.002	-0.002	0.000	0.000	0.000
92	A	99	GLU	-1	-0.891	-0.944	36.123	-0.035	-0.035	0.000	0.000	0.000
93	A	100	ASP	-1	-0.877	-0.934	33.006	-0.048	-0.048	0.000	0.000	0.000
94	A	101	ASP	-1	-0.948	-0.979	32.451	-0.056	-0.056	0.000	0.000	0.000
95	A	102	GLN	0	-0.069	-0.051	33.360	-0.001	-0.001	0.000	0.000	0.000
96	A	103	SER	0	-0.043	-0.030	29.733	0.000	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.043	0.018	28.091	-0.004	-0.004	0.000	0.000	0.000
98	A	105	ARG	1	0.979	0.993	28.690	0.046	0.046	0.000	0.000	0.000
99	A	106	ARG	1	0.991	1.002	29.826	0.038	0.038	0.000	0.000	0.000
100	A	107	GLN	0	0.007	0.010	21.910	0.008	0.008	0.000	0.000	0.000
101	A	108	VAL	0	0.003	-0.004	25.065	-0.010	-0.010	0.000	0.000	0.000
102	A	109	ASP	-1	-0.894	-0.948	26.563	-0.062	-0.062	0.000	0.000	0.000
103	A	110	LEU	0	-0.046	-0.018	22.595	0.000	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.003	-0.010	21.014	-0.005	-0.005	0.000	0.000	0.000
105	A	112	PHE	0	0.017	-0.002	22.776	-0.008	-0.008	0.000	0.000	0.000
106	A	113	ALA	0	0.003	0.003	25.160	-0.001	-0.001	0.000	0.000	0.000
107	A	114	LYS	1	0.801	0.903	19.808	0.066	0.066	0.000	0.000	0.000
108	A	115	LEU	0	0.011	0.011	19.723	-0.007	-0.007	0.000	0.000	0.000
109	A	116	THR	0	-0.063	-0.032	21.543	0.000	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.025	0.021	22.465	0.004	0.004	0.000	0.000	0.000
111	A	118	LEU	0	-0.007	0.003	16.141	0.004	0.004	0.000	0.000	0.000
112	A	119	MET	0	-0.025	-0.017	20.067	0.001	0.001	0.000	0.000	0.000
113	A	120	ASN	0	-0.033	-0.035	22.114	0.003	0.003	0.000	0.000	0.000
114	A	121	ALA	0	-0.039	-0.018	20.394	0.008	0.008	0.000	0.000	0.000
115	A	122	LEU	0	0.010	0.014	16.908	0.004	0.004	0.000	0.000	0.000
116	A	123	ARG	1	0.903	0.948	20.907	0.073	0.073	0.000	0.000	0.000
117	A	124	ARG	1	0.946	0.979	24.253	0.042	0.042	0.000	0.000	0.000
118	A	125	ARG	1	0.926	0.978	21.660	0.065	0.065	0.000	0.000	0.000
119	A	126	NME	0	0.024	0.029	20.683	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )