FMO DATABASE

FMODB ID: 6673Z

Calculation Name: 1U7K-A-Xray372

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: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1153519.896407
FMO2-HF: Nuclear repulsion	1101462.203241
FMO2-HF: Total energy	-52057.693166
FMO2-MP2: Total energy	-52210.756532

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.
-4.988	-6.848	46.15	-15.738	-28.552	-0.081

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 : 0 / q_Mulliken : -0.031 / q_NPA : -0.022

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.918	0.972	3.807	1.429	2.733	-0.018	-0.583	-0.703	0.003
4	A	4	MET	0	0.011	0.010	6.443	-0.062	-0.062	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.007	-0.002	10.166	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.006	-0.013	11.240	0.094	0.094	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.002	-0.010	14.191	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.002	0.013	14.972	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.002	0.005	12.997	0.073	0.073	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.019	-0.013	8.117	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.014	-0.010	6.559	0.094	0.094	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.048	-0.053	3.132	-5.179	-3.262	0.686	-0.850	-1.753	0.003
13	A	13	TRP	0	-0.036	-0.017	2.620	-2.715	0.061	6.434	-2.519	-6.692	-0.008
14	A	14	PRO	0	0.065	0.042	1.784	-4.191	-13.212	18.971	-5.783	-4.166	-0.042
15	A	15	PHE	0	0.024	0.008	2.380	-3.225	-1.999	6.082	-1.324	-5.985	-0.010
16	A	16	SER	0	0.030	0.031	3.308	0.540	0.200	0.059	0.475	-0.195	0.000
17	A	17	SER	0	0.033	-0.009	6.436	0.209	0.209	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.011	-0.002	9.260	0.092	0.092	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.901	-0.935	6.454	0.262	0.262	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.026	-0.008	6.171	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.005	-0.020	9.171	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.004	0.007	11.740	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.029	0.012	4.863	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.939	0.982	12.361	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.036	-0.030	14.729	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.098	-0.039	15.681	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.079	-0.049	15.127	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.061	0.042	18.437	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.006	0.006	19.352	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.004	-0.011	18.343	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.046	-0.068	20.138	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.000	-0.985	23.579	0.107	0.107	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.899	-0.958	22.946	0.144	0.144	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.029	0.033	20.798	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.007	0.019	19.566	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.908	0.972	18.777	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.080	0.023	14.099	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.041	-0.039	14.404	0.060	0.060	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.043	0.028	15.047	0.040	0.040	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.040	-0.004	10.251	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.008	-0.022	10.269	0.092	0.092	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.927	-0.965	10.523	0.432	0.432	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.042	-0.012	11.418	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.040	0.018	5.236	0.061	0.061	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.057	-0.029	6.532	0.349	0.349	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.016	-0.008	7.444	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.062	-0.056	6.548	-0.112	-0.112	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.029	0.016	2.430	-2.163	-0.772	0.959	-0.549	-1.801	0.004
49	A	49	GLN	0	-0.062	-0.004	2.293	-0.481	-0.162	4.622	-2.451	-2.490	-0.024
50	A	50	PRO	0	0.034	0.026	2.582	-1.207	-0.160	0.329	-0.558	-0.818	0.000
51	A	51	THR	0	0.011	-0.006	3.530	-3.253	-2.922	0.005	-0.060	-0.275	0.001
52	A	52	TRP	0	0.053	0.021	6.062	0.039	0.039	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.751	-0.858	7.817	0.546	0.546	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.750	-0.843	2.613	16.654	13.781	8.022	-1.533	-3.616	-0.008
55	A	55	CYS	0	-0.040	-0.025	4.771	-0.782	-0.719	-0.001	-0.003	-0.058	0.000
56	A	56	GLN	0	-0.026	-0.005	7.537	-0.385	-0.385	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.007	0.001	5.713	-0.271	-0.271	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.021	0.019	5.904	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.002	-0.005	8.254	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.055	-0.030	11.144	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.030	-0.011	10.003	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.059	-0.047	10.446	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.036	0.000	13.666	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.022	0.014	16.325	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.029	0.007	18.797	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.902	-0.976	20.262	0.158	0.158	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.791	-0.867	19.344	0.206	0.206	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.920	0.967	12.902	-0.422	-0.422	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.008	-0.005	17.807	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.975	0.995	20.734	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.030	0.013	15.944	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.013	-0.009	15.074	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.033	-0.018	18.721	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.906	-0.953	21.235	0.178	0.178	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.006	-0.006	17.845	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.834	0.924	19.787	-0.245	-0.245	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.910	0.979	21.900	-0.167	-0.167	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.027	-0.019	21.101	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.015	0.002	20.741	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.831	0.927	22.907	-0.184	-0.184	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.094	0.051	24.653	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.040	-0.038	27.011	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.799	-0.890	28.069	0.102	0.102	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.033	-0.019	27.528	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.841	0.922	28.613	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.029	-0.024	27.751	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.008	-0.015	26.544	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.013	-0.013	27.497	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	0.002	29.202	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.033	0.023	27.375	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.077	0.029	25.724	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.880	-0.914	24.636	0.140	0.140	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.011	-0.018	22.947	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.895	-0.956	21.418	0.224	0.224	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.026	-0.010	20.097	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.039	-0.012	18.706	0.024	0.024	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.033	-0.035	14.796	0.057	0.057	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.030	0.028	15.748	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.010	-0.017	16.290	0.053	0.053	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.950	-0.965	17.168	0.201	0.201	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.791	0.847	11.981	-0.394	-0.394	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.028	0.028	13.212	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.956	-0.980	14.598	0.221	0.221	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.032	-0.017	11.655	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.748	-0.817	12.531	0.044	0.044	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.038	0.005	7.728	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.074	-0.079	10.994	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.006	-0.017	13.620	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.015	-0.019	14.795	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.964	0.975	16.394	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.063	0.043	13.862	0.030	0.030	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.936	0.958	11.143	0.062	0.062	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.003	-0.005	12.490	0.058	0.058	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.017	0.023	14.631	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.015	0.002	7.951	0.065	0.065	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.045	-0.016	11.056	0.069	0.069	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.031	0.019	12.397	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.032	0.015	10.743	0.044	0.044	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.872	0.920	5.934	-1.192	-1.192	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.004	-0.002	11.584	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.016	0.005	14.955	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.023	0.002	10.668	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.008	0.002	14.287	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.024	0.013	15.664	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.026	0.009	18.247	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.034	-0.023	14.646	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	-0.003	18.327	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.044	-0.032	21.022	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.041	-0.013	20.845	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.001	0.004	22.181	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.906	0.969	23.332	-0.155	-0.155	0.000	0.000	0.000	0.000

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