FMO DATABASE

FMODB ID: ZY8RN

Calculation Name: 1UTY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UTY

Chain ID: A

ChEMBL ID:

UniProt ID: P23065

Base Structure: X-ray

Registration Date: 2023-06-20

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1390145.694591
FMO2-HF: Nuclear repulsion	1328183.889299
FMO2-HF: Total energy	-61961.805292
FMO2-MP2: Total energy	-62137.656059

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:8:PHE)

Summations of interaction energy for fragment #1(A:8:PHE)

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.
-36.637	-30.107	17.373	-8.852	-15.052	0.013

Interaction energy analysis for fragmet #1(A:8:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.007

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	10	LYS	1	0.895	0.975	2.330	-17.460	-14.169	10.937	-5.064	-9.164	0.067
4	A	11	ASN	0	0.013	0.009	6.434	-0.454	-0.454	0.000	0.000	0.000	0.000
5	A	12	ILE	0	0.028	0.021	9.228	0.021	0.021	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.022	0.016	12.235	0.024	0.024	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.036	0.008	16.121	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.005	0.000	18.623	0.037	0.037	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.691	-0.846	21.897	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.030	0.011	24.430	0.013	0.013	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.056	-0.025	27.835	0.010	0.010	0.000	0.000	0.000	0.000
12	A	19	ALA	0	-0.060	-0.014	27.274	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.939	0.976	27.831	0.100	0.100	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.043	-0.040	22.921	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.044	0.016	22.013	0.016	0.016	0.000	0.000	0.000	0.000
16	A	23	CYS	0	-0.048	-0.037	19.036	0.018	0.018	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.073	0.040	22.364	0.020	0.020	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.020	-0.007	25.154	0.017	0.017	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.009	0.003	23.248	0.015	0.015	0.000	0.000	0.000	0.000
20	A	27	ALA	0	0.013	0.014	23.578	0.017	0.017	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.970	0.991	25.272	0.057	0.057	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.025	-0.013	27.942	0.007	0.007	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.050	-0.033	26.201	0.011	0.011	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.073	-0.030	28.122	0.010	0.010	0.000	0.000	0.000	0.000
25	A	32	GLN	0	-0.066	-0.040	23.660	0.012	0.012	0.000	0.000	0.000	0.000
26	A	33	PRO	0	-0.025	0.002	23.551	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	34	TYR	0	-0.011	-0.006	19.178	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	35	CYS	0	-0.031	-0.002	19.831	0.026	0.026	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.058	-0.034	12.064	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	37	ILE	0	0.004	-0.005	12.499	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.905	0.974	8.998	-0.414	-0.414	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.049	0.019	6.452	0.028	0.028	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.067	0.008	5.087	-0.485	-0.485	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.962	0.988	5.458	-1.122	-1.122	0.000	0.000	0.000	0.000
35	A	42	VAL	0	-0.029	-0.009	7.370	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	43	VAL	0	0.052	0.030	9.133	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.050	-0.039	11.567	0.088	0.088	0.000	0.000	0.000	0.000
38	A	45	PHE	0	0.067	0.036	14.249	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.947	0.965	17.253	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.051	0.045	18.829	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.038	-0.020	17.352	0.025	0.025	0.000	0.000	0.000	0.000
42	A	49	LYS	1	1.012	0.999	20.692	-0.132	-0.132	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.079	-0.063	18.119	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.032	0.033	15.660	0.021	0.021	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.905	-0.955	11.836	0.460	0.460	0.000	0.000	0.000	0.000
46	A	53	PRO	0	0.049	0.002	11.688	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.816	0.919	7.229	0.021	0.021	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.002	0.020	8.821	0.187	0.187	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.051	-0.048	6.656	0.073	0.073	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.008	-0.013	12.643	0.027	0.027	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.012	0.011	14.962	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	59	ASN	0	-0.028	-0.024	17.034	0.034	0.034	0.000	0.000	0.000	0.000
53	A	60	VAL	0	-0.012	-0.007	19.690	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	61	PRO	0	-0.020	-0.005	22.277	0.026	0.026	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.027	0.005	24.644	0.021	0.021	0.000	0.000	0.000	0.000
56	A	63	PRO	0	-0.030	-0.006	23.888	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.030	0.001	22.663	0.007	0.007	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.002	0.007	19.167	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.026	-0.038	16.626	0.004	0.004	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.825	0.909	12.207	0.856	0.856	0.000	0.000	0.000	0.000
61	A	68	ILE	0	-0.014	0.003	10.049	0.058	0.058	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.032	-0.008	10.063	-0.156	-0.156	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.823	-0.881	6.990	-1.002	-1.002	0.000	0.000	0.000	0.000
64	A	71	GLY	0	0.020	0.015	6.588	-0.594	-0.594	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.042	-0.025	2.648	1.877	2.577	0.072	-0.242	-0.530	-0.001
66	A	73	ASP	-1	-0.880	-0.938	2.422	-18.789	-16.487	6.366	-3.523	-5.145	-0.053
67	A	74	ILE	0	-0.016	-0.017	4.809	1.217	1.299	-0.001	-0.010	-0.071	0.000
68	A	75	ILE	0	-0.002	-0.002	6.780	-0.112	-0.112	0.000	0.000	0.000	0.000
69	A	76	SER	0	-0.013	0.007	9.020	0.231	0.231	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.017	-0.027	12.355	0.032	0.032	0.000	0.000	0.000	0.000
71	A	78	MET	0	-0.017	0.039	15.175	0.032	0.032	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.023	-0.009	17.308	0.033	0.033	0.000	0.000	0.000	0.000
73	A	80	THR	0	0.044	0.011	20.767	0.015	0.015	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.025	0.001	24.250	0.005	0.005	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.015	-0.011	26.399	0.016	0.016	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.023	0.022	22.736	0.012	0.012	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.028	-0.013	16.662	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.832	-0.875	16.110	-0.299	-0.299	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.015	-0.018	12.174	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	87	THR	0	0.028	0.016	9.815	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.003	0.009	4.375	0.216	0.371	-0.001	-0.013	-0.142	0.000
82	A	89	GLU	-1	-0.936	-0.955	6.686	-1.533	-1.533	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.884	0.944	9.192	0.991	0.991	0.000	0.000	0.000	0.000
84	A	91	TRP	0	0.006	-0.007	12.123	0.034	0.034	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.825	-0.942	14.922	-0.769	-0.769	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.928	-0.942	17.683	-0.325	-0.325	0.000	0.000	0.000	0.000
87	A	94	TRP	0	0.012	0.009	18.477	0.059	0.059	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.918	0.971	19.209	0.242	0.242	0.000	0.000	0.000	0.000
89	A	96	PHE	0	-0.009	-0.034	16.491	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.736	-0.847	18.806	-0.344	-0.344	0.000	0.000	0.000	0.000
91	A	98	GLY	0	-0.013	-0.004	16.083	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.013	-0.006	15.174	0.063	0.063	0.000	0.000	0.000	0.000
93	A	100	SER	0	0.025	-0.001	14.428	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.019	-0.001	10.366	0.080	0.080	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.040	-0.018	13.647	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.013	0.008	12.858	0.054	0.054	0.000	0.000	0.000	0.000
97	A	104	MET	0	-0.019	-0.002	14.616	0.014	0.014	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.027	0.018	15.984	0.033	0.033	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.046	-0.029	17.324	0.004	0.004	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.992	0.987	19.121	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.019	-0.004	16.486	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	109	GLN	0	0.027	0.002	19.485	0.030	0.030	0.000	0.000	0.000	0.000
103	A	110	TYR	0	0.010	-0.001	11.013	0.032	0.032	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.014	-0.013	15.193	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.008	0.013	18.431	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.013	0.009	20.438	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	114	MET	0	-0.071	-0.016	20.308	0.013	0.013	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.004	0.001	16.992	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.878	-0.938	18.827	0.071	0.071	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.026	-0.023	14.354	0.045	0.045	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.889	-0.950	10.914	-0.297	-0.297	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.029	0.000	12.363	0.101	0.101	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.896	0.937	6.427	0.508	0.508	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.011	0.018	13.111	0.025	0.025	0.000	0.000	0.000	0.000
115	A	122	CYS	0	-0.003	0.011	13.790	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.924	0.970	16.542	0.255	0.255	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.028	0.025	20.037	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.080	-0.091	20.608	0.041	0.041	0.000	0.000	0.000	0.000
119	A	126	GLY	0	-0.008	-0.003	22.899	0.024	0.024	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.028	-0.011	24.060	0.018	0.018	0.000	0.000	0.000	0.000
121	A	128	VAL	0	-0.020	0.007	21.886	0.005	0.005	0.000	0.000	0.000	0.000
122	A	129	GLN	0	-0.001	0.003	23.232	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	130	PRO	0	-0.016	-0.016	22.220	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	131	TYR	0	-0.047	-0.070	20.047	0.028	0.028	0.000	0.000	0.000	0.000
125	A	132	MET	0	0.044	0.040	23.572	0.027	0.027	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.904	0.938	23.447	0.183	0.183	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.053	-0.032	20.675	0.025	0.025	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.842	-0.914	23.578	-0.244	-0.244	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.035	-0.011	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.814	-0.894	30.445	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.886	0.886	33.683	0.146	0.146	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.015	-0.024	36.418	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.857	-0.921	31.586	-0.203	-0.203	0.000	0.000	0.000	0.000
134	A	141	MET	0	-0.142	-0.029	32.585	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	142	PRO	0	0.045	0.035	31.213	0.009	0.009	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.911	-0.953	34.395	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.047	-0.028	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	145	PRO	0	0.062	0.014	36.418	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	GLY	0	-0.017	-0.007	37.406	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.042	-0.001	33.852	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	MET	0	0.021	0.009	36.960	0.005	0.005	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.875	0.936	35.718	0.159	0.159	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.058	0.035	34.958	0.010	0.010	0.000	0.000	0.000	0.000
144	A	151	ASN	0	0.008	-0.016	37.227	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.027	-0.001	34.136	0.003	0.003	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.775	-0.872	31.138	-0.191	-0.191	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.028	-0.024	25.853	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	155	ARG	1	0.771	0.844	27.361	0.208	0.208	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.870	-0.934	28.318	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.026	0.000	30.257	0.008	0.008	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.881	0.938	21.764	0.336	0.336	0.000	0.000	0.000	0.000
152	A	159	GLN	0	0.012	0.016	28.546	0.013	0.013	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.965	0.995	29.130	0.126	0.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PHE)