FMO DATABASE

FMODB ID: 63Q3Z

Calculation Name: 1U7K-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U7K

Chain ID: A

ChEMBL ID:

UniProt ID: P03336

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	131
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1153610.558106
FMO2-HF: Nuclear repulsion	1101552.987411
FMO2-HF: Total energy	-52057.570695
FMO2-MP2: Total energy	-52210.622357

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:PRO )

Summations of interaction energy for fragment #1(A:1:PRO )

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.
-151.389	-150.213	54.195	-23.735	-31.637	-0.247

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.698 / q_NPA : 0.836

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	ARG	1	0.942	0.984	3.807	36.714	37.893	-0.013	-0.471	-0.696	0.001
4	A	4	MET	0	0.022	0.016	6.444	0.847	0.847	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.011	-0.004	10.152	-0.294	-0.294	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.004	-0.011	11.234	1.273	1.273	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.002	-0.007	14.188	0.127	0.127	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.007	0.015	14.966	0.694	0.694	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.006	0.007	12.997	1.129	1.129	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.022	-0.014	8.117	-0.847	-0.847	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.002	-0.003	6.559	1.487	1.487	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.030	-0.049	2.484	-4.021	-2.323	0.854	-0.845	-1.708	-0.009
13	A	13	TRP	0	-0.007	-0.005	2.626	2.254	5.494	6.006	-2.664	-6.583	-0.021
14	A	14	PRO	0	0.058	0.035	1.779	-38.801	-43.229	15.213	-5.824	-4.960	-0.069
15	A	15	PHE	0	0.017	0.002	2.460	-9.544	-7.043	5.434	-1.854	-6.080	-0.024
16	A	16	SER	0	0.037	0.035	3.298	7.774	7.509	0.065	0.371	-0.171	0.000
17	A	17	SER	0	0.039	-0.006	6.435	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.017	0.002	9.250	2.082	2.082	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.904	-0.937	6.449	-31.262	-31.262	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.032	-0.011	6.168	1.817	1.817	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.011	-0.016	9.168	1.739	1.739	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.004	0.008	11.736	2.397	2.397	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.028	0.010	4.862	0.536	0.536	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.944	0.985	12.358	18.541	18.541	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.035	-0.029	14.726	1.342	1.342	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.102	-0.041	15.677	1.539	1.539	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.075	-0.048	15.125	0.737	0.737	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.061	0.042	18.435	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.001	0.002	19.351	-0.723	-0.723	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.003	-0.012	18.339	0.174	0.174	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.037	-0.061	20.133	0.523	0.523	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.002	-0.986	23.574	-11.470	-11.470	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.898	-0.959	22.946	-12.147	-12.147	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.045	0.041	20.791	-0.704	-0.704	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.002	0.022	19.566	-0.879	-0.879	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.901	0.968	18.776	12.498	12.498	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.070	0.018	14.098	-0.988	-0.988	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.026	-0.031	14.404	-1.529	-1.529	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.041	0.028	15.048	-0.963	-0.963	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.040	-0.005	10.251	-1.024	-1.024	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.002	-0.025	10.270	-2.362	-2.362	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.921	-0.960	10.525	-19.796	-19.796	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.038	-0.010	11.418	-1.313	-1.313	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.034	0.014	5.236	-2.229	-2.229	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.053	-0.029	6.519	-5.868	-5.868	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.008	-0.003	7.433	-1.300	-1.300	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.053	-0.050	6.545	-0.588	-0.588	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.016	0.011	2.431	-3.163	-1.870	0.858	-0.480	-1.671	0.000
49	A	49	GLN	0	-0.054	-0.004	2.275	-18.363	-16.586	3.988	-2.933	-2.832	-0.033
50	A	50	PRO	0	0.012	0.013	2.589	-8.149	-7.209	0.311	-0.525	-0.726	-0.002
51	A	51	THR	0	0.052	0.010	3.404	12.327	12.795	0.007	-0.123	-0.352	0.000
52	A	52	TRP	0	0.072	0.032	5.419	-0.927	-0.927	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.754	-0.858	6.880	-28.243	-28.243	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.773	-0.834	1.646	-116.314	-123.629	21.472	-8.378	-5.780	-0.090
55	A	55	CYS	0	-0.022	-0.016	4.781	4.177	4.265	0.000	-0.009	-0.078	0.000
56	A	56	GLN	0	-0.020	0.000	7.541	4.951	4.951	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.005	-0.002	5.710	-0.556	-0.556	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.017	0.015	5.901	2.282	2.282	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.013	0.001	8.253	2.722	2.722	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.049	-0.026	11.147	1.718	1.718	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.040	-0.016	10.003	1.620	1.620	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.059	-0.048	10.443	1.459	1.459	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.030	0.004	13.663	1.123	1.123	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.021	0.013	16.323	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.023	0.004	18.798	-0.438	-0.438	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.901	-0.976	20.264	-12.938	-12.938	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.783	-0.863	19.343	-14.591	-14.591	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.913	0.964	12.907	21.273	21.273	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.012	-0.008	17.809	0.149	0.149	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.987	1.001	20.737	11.938	11.938	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.035	0.017	15.946	0.114	0.114	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.027	-0.017	15.079	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.033	-0.019	18.725	0.225	0.225	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.887	-0.942	21.235	-11.998	-11.998	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.008	-0.008	17.847	0.127	0.127	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.823	0.918	19.789	14.516	14.516	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.916	0.982	21.903	11.484	11.484	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.024	-0.016	21.101	0.555	0.555	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.022	-0.002	20.744	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.833	0.927	22.909	12.563	12.563	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.091	0.049	24.654	-0.385	-0.385	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.041	-0.038	27.011	0.043	0.043	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.802	-0.891	28.070	-9.901	-9.901	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.034	-0.020	27.526	0.229	0.229	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.843	0.922	28.611	9.242	9.242	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.022	-0.020	27.752	-0.335	-0.335	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.002	-0.017	26.547	0.461	0.461	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.004	-0.010	27.501	-0.476	-0.476	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	0.001	29.036	0.180	0.180	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.036	0.025	26.829	-0.450	-0.450	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.072	0.028	25.159	-0.323	-0.323	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.881	-0.916	24.188	-11.602	-11.602	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.006	-0.015	22.570	-0.682	-0.682	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.893	-0.955	21.015	-14.344	-14.344	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.031	-0.012	19.485	-0.867	-0.867	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.039	-0.012	18.555	-0.919	-0.919	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.031	-0.034	14.800	-1.413	-1.413	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.031	0.027	15.196	0.635	0.635	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.007	-0.015	15.848	-1.114	-1.114	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.950	-0.965	16.643	-15.325	-15.325	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.792	0.847	11.053	24.116	24.116	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.032	0.030	12.198	1.135	1.135	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.954	-0.979	13.612	-18.703	-18.703	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.033	-0.016	11.152	-1.041	-1.041	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.748	-0.817	11.665	-24.529	-24.529	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.034	0.001	7.541	1.011	1.011	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.080	-0.082	10.818	0.690	0.690	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.001	-0.015	13.597	2.200	2.200	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.014	-0.019	14.798	-0.731	-0.731	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.966	0.978	16.394	13.824	13.824	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.065	0.044	13.685	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.929	0.954	11.142	19.808	19.808	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.002	-0.003	12.490	-1.138	-1.138	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.020	0.025	14.539	0.723	0.723	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.020	-0.002	7.954	-0.922	-0.922	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.049	-0.019	11.056	-0.642	-0.642	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.035	0.022	12.394	0.190	0.190	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.035	0.016	10.747	-0.479	-0.479	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.863	0.916	5.945	36.901	36.901	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.002	-0.001	11.583	1.151	1.151	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.018	0.007	14.951	0.821	0.821	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.026	-0.001	10.670	0.556	0.556	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.012	-0.001	14.282	0.530	0.530	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.026	0.014	15.661	0.940	0.940	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.024	0.009	18.247	0.787	0.787	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.043	-0.030	14.645	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.018	-0.014	18.315	0.872	0.872	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.041	-0.033	21.017	0.772	0.772	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.027	-0.003	20.845	0.434	0.434	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.032	-0.018	22.205	0.283	0.283	0.000	0.000	0.000	0.000
131	A	131	ARG	0	-0.018	0.012	23.328	-0.025	-0.025	0.000	0.000	0.000	0.000

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