FMO DATABASE

FMODB ID: R5M18

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	OptAll
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	-1157205.170546
FMO2-HF: Nuclear repulsion	1105146.636198
FMO2-HF: Total energy	-52058.534348
FMO2-MP2: Total energy	-52211.53563

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.
-30.34	-15.683	28.791	-14.879	-28.568	-0.093

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 : -0.047 / q_NPA : -0.025

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	0.887	0.950	3.874	1.050	2.418	-0.018	-0.660	-0.690	0.002
4	A	4	MET	0	-0.005	0.006	6.835	0.063	0.063	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.013	0.012	10.486	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.009	-0.025	11.912	0.095	0.095	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.016	-0.016	14.660	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.000	0.012	15.686	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.004	0.009	13.088	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	-0.009	8.190	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.028	0.016	7.183	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.030	-0.042	2.361	-5.723	-4.095	2.014	-1.333	-2.309	0.004
13	A	13	TRP	0	-0.025	-0.015	2.709	-2.801	0.070	4.253	-1.886	-5.237	-0.010
14	A	14	PRO	0	0.050	0.040	1.995	-8.913	-9.182	7.584	-3.793	-3.521	-0.041
15	A	15	PHE	0	0.022	-0.011	2.604	-5.187	-2.318	5.951	-1.830	-6.990	-0.022
16	A	16	SER	0	-0.029	-0.017	3.294	0.957	0.639	0.053	0.429	-0.163	0.000
17	A	17	SER	0	0.053	0.009	6.313	0.195	0.195	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.004	-0.006	9.207	0.152	0.152	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.860	-0.892	6.166	-0.746	-0.746	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.002	6.104	0.145	0.145	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.010	-0.007	9.031	0.066	0.066	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.032	-0.009	11.866	0.070	0.070	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.025	0.004	4.924	0.046	0.046	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.839	0.923	12.224	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.018	-0.020	14.683	0.026	0.026	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.090	-0.041	15.629	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.077	-0.051	14.940	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.016	0.017	18.463	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.023	-0.045	19.204	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.030	-0.025	17.847	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.042	-0.060	19.938	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.911	-0.897	23.223	0.077	0.077	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.875	-0.961	22.524	0.115	0.115	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.028	0.031	20.254	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.012	0.020	18.943	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.887	0.958	18.469	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.067	0.024	14.040	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.024	-0.028	13.909	0.068	0.068	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.037	0.017	14.442	0.051	0.051	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.035	-0.002	10.006	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.019	-0.007	9.553	0.052	0.052	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.881	-0.946	10.106	0.459	0.459	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.007	0.010	10.619	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.011	0.004	5.163	0.047	0.047	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.044	-0.036	6.164	0.376	0.376	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.046	-0.024	7.285	0.163	0.163	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.053	-0.051	6.839	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.023	0.016	2.436	-1.733	-0.463	0.822	-0.510	-1.581	0.001
49	A	49	GLN	0	-0.021	0.018	2.316	-0.872	-0.479	4.758	-2.542	-2.609	-0.028
50	A	50	PRO	0	0.042	0.024	2.386	-1.649	0.516	1.379	-1.564	-1.980	0.002
51	A	51	THR	0	0.028	-0.030	3.258	-5.578	-5.102	0.028	0.131	-0.636	0.003
52	A	52	TRP	0	0.046	0.027	5.726	-0.335	-0.268	-0.001	-0.001	-0.065	0.000
53	A	53	ASP	-1	-0.736	-0.845	7.227	0.950	0.950	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.792	-0.844	2.481	4.697	6.581	1.970	-1.294	-2.561	-0.004
55	A	55	CYS	0	-0.016	-0.005	4.570	-1.209	-1.102	-0.001	-0.013	-0.093	0.000
56	A	56	GLN	0	0.020	0.025	7.099	-0.622	-0.622	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.013	-0.013	4.184	-1.107	-0.961	-0.001	-0.013	-0.133	0.000
58	A	58	LEU	0	0.012	0.016	5.174	-0.291	-0.291	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.022	-0.002	8.033	-0.214	-0.214	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.043	-0.021	10.823	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.021	-0.006	9.788	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.006	-0.003	9.742	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.012	0.016	13.224	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.014	-0.029	15.998	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.032	0.012	17.963	0.040	0.040	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.831	-0.916	19.572	0.205	0.205	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.795	-0.873	18.779	0.222	0.222	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.861	0.935	12.243	-0.631	-0.631	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.007	-0.007	17.234	0.042	0.042	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.936	0.980	20.100	-0.196	-0.196	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.025	0.010	15.110	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	-0.004	14.481	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.018	-0.012	17.929	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.828	-0.879	20.551	0.242	0.242	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.037	0.011	17.021	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.764	0.851	18.963	-0.391	-0.391	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.839	0.906	21.279	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.023	-0.001	20.464	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.008	0.005	20.547	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.786	0.888	22.691	-0.292	-0.292	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.078	0.046	24.525	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.080	-0.046	26.780	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.797	-0.879	27.842	0.172	0.172	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.013	-0.003	27.114	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.832	0.901	28.168	-0.153	-0.153	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.026	-0.030	27.872	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.015	-0.014	26.237	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.005	-0.011	27.020	0.021	0.021	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	0.013	28.797	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.048	0.016	26.573	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.023	0.014	25.209	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.821	-0.901	24.702	0.246	0.246	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.009	-0.007	22.533	0.034	0.034	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.797	-0.875	20.783	0.408	0.408	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.021	0.003	19.841	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.019	-0.011	18.597	0.048	0.048	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.013	-0.036	14.093	0.087	0.087	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.022	0.025	15.654	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.000	-0.011	15.815	0.079	0.079	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.959	-0.971	16.589	0.350	0.350	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.818	0.861	11.344	-0.699	-0.699	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.008	0.016	12.825	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.903	-0.963	14.158	0.522	0.522	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.050	-0.029	12.093	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.792	-0.869	11.799	0.474	0.474	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.028	0.014	7.891	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.015	-0.030	11.300	-0.128	-0.128	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.006	0.001	13.757	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.013	-0.007	14.638	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.966	0.980	16.099	-0.195	-0.195	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.073	0.042	13.811	0.034	0.034	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.855	0.913	10.837	-0.132	-0.132	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.008	-0.008	12.321	0.074	0.074	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.005	0.009	14.873	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.019	0.005	6.984	0.094	0.094	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.033	-0.018	10.620	0.117	0.117	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.039	0.024	12.035	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.015	0.007	10.605	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.840	0.914	5.570	-2.142	-2.142	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.007	-0.001	11.171	-0.094	-0.094	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.012	0.012	14.654	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.014	0.000	9.918	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.026	-0.002	13.706	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.019	0.009	14.973	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.037	0.012	17.562	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.055	-0.026	14.024	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.016	-0.016	17.645	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.063	-0.030	20.149	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.039	-0.005	20.107	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.013	0.007	21.577	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.844	0.917	22.776	-0.194	-0.194	0.000	0.000	0.000	0.000

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