FMO DATABASE

FMODB ID: ZYL2N

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	OptHSide
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	-1154394.889676
FMO2-HF: Nuclear repulsion	1102336.492017
FMO2-HF: Total energy	-52058.397659
FMO2-MP2: Total energy	-52211.417203

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.
-21.391	-17.66	40.765	-17.579	-26.919	-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 : -0.060 / 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

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	0.881	0.945	3.807	1.193	2.546	-0.021	-0.573	-0.759	0.003
4	A	4	MET	0	-0.002	0.002	6.525	0.019	0.019	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.012	0.011	10.243	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.005	-0.017	11.340	0.091	0.091	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.017	-0.020	14.176	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.004	0.013	15.069	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.000	0.004	12.910	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.016	-0.009	8.040	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.030	0.022	7.093	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.035	-0.048	2.640	-6.878	-5.221	1.842	-1.223	-2.276	0.006
13	A	13	TRP	0	-0.022	-0.012	2.687	-3.578	-0.170	4.961	-2.343	-6.026	-0.010
14	A	14	PRO	0	0.044	0.045	1.694	-5.554	-15.544	21.162	-7.640	-3.532	-0.048
15	A	15	PHE	0	0.048	0.004	2.481	-4.813	-2.269	5.289	-1.568	-6.266	-0.018
16	A	16	SER	0	0.029	0.035	3.349	0.737	0.555	0.055	0.294	-0.167	0.000
17	A	17	SER	0	0.020	-0.010	6.492	0.186	0.186	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.004	-0.004	9.256	0.119	0.119	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.887	-0.937	6.205	-0.380	-0.380	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.015	-0.005	6.176	0.104	0.104	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.014	-0.014	9.108	0.047	0.047	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.003	0.012	11.697	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.022	0.007	4.684	-0.034	0.024	-0.001	-0.008	-0.049	0.000
24	A	24	LYS	1	0.898	0.949	12.250	-0.139	-0.139	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.029	-0.024	14.633	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.103	-0.046	15.590	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.075	-0.046	15.044	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.027	0.024	18.314	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.025	-0.042	19.233	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.006	-0.021	17.976	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.043	-0.069	20.053	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.912	-0.908	23.539	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.891	-0.961	22.983	0.103	0.103	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.018	0.030	20.637	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.012	0.012	19.431	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.896	0.966	18.736	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.087	0.028	14.059	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.042	-0.031	14.266	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.036	0.024	14.906	0.036	0.036	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.035	-0.002	10.051	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.011	-0.023	9.973	0.061	0.061	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.894	-0.951	10.385	0.364	0.364	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.000	-0.001	10.738	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.015	-0.003	5.133	0.037	0.037	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.047	-0.022	6.401	0.278	0.278	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.032	-0.016	7.463	0.054	0.054	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.052	-0.047	6.425	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.032	0.013	2.305	-2.070	-0.891	1.775	-0.739	-2.216	0.002
49	A	49	GLN	0	-0.057	-0.004	2.337	-0.413	-0.044	4.521	-2.313	-2.577	-0.027
50	A	50	PRO	0	0.039	0.023	2.531	-0.908	0.203	0.444	-0.620	-0.935	0.000
51	A	51	THR	0	0.022	-0.040	3.493	-3.350	-3.147	0.005	0.053	-0.261	0.000
52	A	52	TRP	0	0.037	0.018	5.990	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.747	-0.857	7.786	0.839	0.839	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.809	-0.839	2.712	6.981	8.928	0.734	-0.894	-1.787	-0.001
55	A	55	CYS	0	-0.022	-0.016	4.766	-0.969	-0.895	-0.001	-0.005	-0.068	0.000
56	A	56	GLN	0	0.038	0.037	7.380	-0.454	-0.454	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.006	0.000	5.033	-0.649	-0.649	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.011	0.019	5.772	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.006	-0.005	8.256	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.037	-0.020	11.213	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.021	-0.010	10.143	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.045	-0.030	10.162	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.035	-0.003	13.710	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.023	-0.028	16.334	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.029	0.010	18.817	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.850	-0.932	20.317	0.169	0.169	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.788	-0.858	19.267	0.189	0.189	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.879	0.941	12.717	-0.514	-0.514	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.000	-0.002	17.745	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.964	0.994	20.658	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.028	0.008	15.688	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.009	-0.005	15.076	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.027	-0.013	18.546	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.849	-0.902	21.124	0.180	0.180	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.022	0.005	17.551	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.790	0.867	19.506	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.829	0.907	21.636	-0.190	-0.190	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.019	-0.005	21.069	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.004	0.004	20.707	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.799	0.904	22.871	-0.210	-0.210	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.101	0.056	24.612	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.058	-0.042	26.973	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.788	-0.876	28.028	0.121	0.121	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.028	-0.016	27.499	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.834	0.909	28.584	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.028	-0.026	27.720	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.007	-0.011	26.551	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.007	-0.012	27.455	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	0.000	29.164	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.044	0.026	27.148	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.049	0.019	25.662	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.864	-0.914	24.574	0.179	0.179	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.018	-0.018	22.747	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.839	-0.901	21.364	0.293	0.293	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.028	-0.004	20.035	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.024	-0.010	18.651	0.034	0.034	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.009	-0.032	14.508	0.068	0.068	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.043	0.038	15.736	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.012	-0.018	16.133	0.061	0.061	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.954	-0.967	17.123	0.285	0.285	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.804	0.854	11.925	-0.627	-0.627	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.008	0.025	13.306	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.936	-0.971	14.598	0.383	0.383	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.060	-0.032	11.825	0.022	0.022	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.751	-0.840	12.531	0.292	0.292	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.044	0.006	8.107	-0.130	-0.130	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.036	-0.045	10.929	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.000	-0.008	13.620	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.001	-0.005	14.739	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.978	0.982	16.343	-0.129	-0.129	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.058	0.037	13.794	0.027	0.027	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.866	0.924	10.940	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.008	-0.007	12.445	0.049	0.049	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.012	0.023	14.596	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.022	0.005	7.194	0.064	0.064	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.036	-0.017	11.017	0.051	0.051	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.044	0.025	12.366	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.018	0.010	10.774	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.872	0.926	5.859	-1.295	-1.295	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.005	-0.002	11.562	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.012	0.005	14.942	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.023	0.000	10.463	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.026	-0.002	14.235	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.025	0.013	15.563	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.032	0.012	17.986	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.042	-0.024	14.401	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.004	0.003	18.048	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.032	-0.023	20.720	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.051	0.002	20.596	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.004	0.008	21.930	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.853	0.921	23.114	-0.151	-0.151	0.000	0.000	0.000	0.000

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