FMO DATABASE

FMODB ID: YQK92

Calculation Name: 1GPQ-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GPQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0AD59

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	128
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1052117.436708
FMO2-HF: Nuclear repulsion	1002262.911679
FMO2-HF: Total energy	-49854.525029
FMO2-MP2: Total energy	-49996.416744

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
1.581	2.421	-0.004	-0.297	-0.539	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.043

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	A	3	ASP	-1	-0.873	-0.879	3.860	0.639	1.479	-0.004	-0.297	-0.539	-0.001
4	A	4	LEU	0	-0.033	-0.014	6.277	-0.044	-0.044	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.028	0.007	9.458	0.155	0.155	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.054	0.011	12.061	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.062	-0.032	13.046	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.044	0.013	10.240	0.081	0.081	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.048	0.028	12.197	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.004	0.010	15.116	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.859	0.923	13.554	0.566	0.566	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.043	0.039	14.239	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.958	-0.981	15.011	-0.208	-0.208	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.010	-0.010	16.484	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.009	-0.017	15.932	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.941	0.982	18.421	0.322	0.322	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.012	-0.006	19.871	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.080	0.045	21.218	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.021	-0.005	19.741	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.036	-0.040	21.888	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.028	-0.011	24.826	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.033	0.005	21.391	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.045	-0.033	23.895	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.055	0.039	26.796	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.065	-0.031	29.834	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.015	0.014	28.921	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.925	0.965	28.813	0.111	0.111	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.022	0.009	24.044	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.011	-0.005	24.741	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.023	-0.002	23.494	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.075	-0.050	19.316	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.035	0.031	18.979	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.048	0.017	17.878	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.893	0.960	16.806	0.155	0.155	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.032	0.021	14.262	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.055	-0.026	15.231	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.017	-0.021	14.715	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.077	-0.070	7.486	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.025	0.031	13.323	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.013	-0.018	10.754	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.013	0.011	11.986	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.003	-0.004	14.007	0.042	0.042	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.025	-0.014	16.852	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.001	0.005	18.911	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.032	-0.022	22.574	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.026	-0.006	25.184	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.008	0.013	28.263	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.975	-0.988	28.981	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.775	-0.885	26.074	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.055	-0.034	20.226	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.045	-0.032	20.779	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.041	0.034	14.294	0.035	0.035	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.006	-0.009	17.746	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	MET	0	0.013	0.009	14.112	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.024	0.012	16.609	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.011	0.008	16.273	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	62	CYS	0	-0.040	-0.022	17.890	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.929	0.974	19.466	0.078	0.078	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.012	-0.015	18.117	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.028	-0.020	20.113	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.837	-0.906	23.079	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.035	0.020	23.567	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.005	-0.004	26.668	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.032	-0.026	25.498	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.852	0.922	22.537	0.061	0.061	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.045	-0.025	20.057	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.058	0.040	20.699	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.024	-0.032	18.984	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.006	0.020	19.889	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	TRP	0	-0.030	-0.035	14.051	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.080	0.050	19.650	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.889	-0.948	15.349	-0.207	-0.207	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.807	0.910	20.026	0.066	0.066	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.009	-0.005	23.344	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.050	-0.023	20.832	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	GLN	0	0.026	-0.005	21.987	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.017	0.020	18.939	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.008	0.020	23.062	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.049	0.004	23.610	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.056	-0.002	24.494	0.012	0.012	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.003	-0.002	24.251	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.001	-0.018	26.483	0.010	0.010	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.002	-0.011	27.568	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.009	0.001	29.351	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.919	-0.945	31.870	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.894	-0.974	33.985	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.983	1.002	35.682	0.039	0.039	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.083	-0.044	38.614	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.020	-0.003	37.349	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.065	-0.023	37.182	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.747	-0.855	29.978	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.882	0.940	33.108	0.053	0.053	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.027	0.013	30.003	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.044	-0.015	29.825	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	TRP	0	0.005	-0.004	28.794	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.051	-0.023	25.055	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.025	0.012	26.817	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.005	0.001	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.003	0.009	29.358	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.868	-0.960	32.270	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.023	0.028	31.151	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.017	0.000	26.610	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.072	-0.054	30.875	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.013	0.015	33.786	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.847	-0.941	30.976	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.037	0.014	28.114	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.891	0.952	27.890	0.055	0.055	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.005	0.003	29.392	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.029	0.022	24.142	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.003	-0.012	23.391	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.004	-0.012	25.215	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.007	0.004	26.122	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.000	-0.009	21.214	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.045	-0.021	22.320	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.084	-0.039	24.465	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.081	0.047	23.446	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.060	-0.033	24.434	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.003	-0.004	21.070	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.884	-0.943	18.274	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.055	-0.026	21.196	0.017	0.017	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.064	-0.023	24.062	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.007	0.004	20.734	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.923	-0.949	22.739	0.019	0.019	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.062	-0.034	25.443	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.044	-0.035	25.611	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.018	0.020	24.943	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	128	PHE	0	-0.003	0.002	27.863	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	NME	0	0.055	0.028	30.919	-0.004	-0.004	0.000	0.000	0.000	0.000

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