FMO DATABASE

FMODB ID: R13G8

Calculation Name: 1UTY-A-Xray315

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: 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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	155
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1396839.892247
FMO2-HF: Nuclear repulsion	1334707.197912
FMO2-HF: Total energy	-62132.694335
FMO2-MP2: Total energy	-62309.063926

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:7:ACE )

Summations of interaction energy for fragment #1(A:7:ACE )

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.
3.39	4.137	-0.005	-0.369	-0.372	0

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.013

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].
3	A	9	THR	0	-0.028	-0.011	3.852	1.055	1.802	-0.005	-0.369	-0.372
4	A	10	LYS	1	0.898	0.977	6.319	1.021	1.021	0.000	0.000	0.000
5	A	11	ASN	0	0.014	0.009	9.645	0.119	0.119	0.000	0.000	0.000
6	A	12	ILE	0	0.029	0.020	12.231	0.008	0.008	0.000	0.000	0.000
7	A	13	PHE	0	0.020	0.015	15.866	0.008	0.008	0.000	0.000	0.000
8	A	14	VAL	0	0.035	0.008	19.515	0.007	0.007	0.000	0.000	0.000
9	A	15	LEU	0	0.001	0.002	21.773	-0.002	-0.002	0.000	0.000	0.000
10	A	16	ASP	-1	-0.694	-0.846	25.173	-0.017	-0.017	0.000	0.000	0.000
11	A	17	VAL	0	0.026	0.010	27.519	0.002	0.002	0.000	0.000	0.000
12	A	18	THR	0	-0.053	-0.024	31.018	0.002	0.002	0.000	0.000	0.000
13	A	19	ALA	0	-0.065	-0.015	29.996	0.003	0.003	0.000	0.000	0.000
14	A	20	LYS	1	0.941	0.977	30.568	0.012	0.012	0.000	0.000	0.000
15	A	21	THR	0	-0.044	-0.041	25.431	0.003	0.003	0.000	0.000	0.000
16	A	22	LEU	0	0.046	0.016	23.652	-0.005	-0.005	0.000	0.000	0.000
17	A	23	CYS	0	-0.051	-0.038	21.521	-0.005	-0.005	0.000	0.000	0.000
18	A	24	GLY	0	0.072	0.040	24.635	-0.007	-0.007	0.000	0.000	0.000
19	A	25	ALA	0	-0.023	-0.007	27.781	-0.002	-0.002	0.000	0.000	0.000
20	A	26	ILE	0	0.013	0.004	25.400	-0.002	-0.002	0.000	0.000	0.000
21	A	27	ALA	0	0.012	0.014	26.289	-0.003	-0.003	0.000	0.000	0.000
22	A	28	LYS	1	0.973	0.993	27.963	0.026	0.026	0.000	0.000	0.000
23	A	29	LEU	0	-0.024	-0.013	30.021	0.000	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.054	-0.035	29.040	0.000	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.074	-0.030	31.139	-0.003	-0.003	0.000	0.000	0.000
26	A	32	GLN	0	-0.066	-0.040	27.297	-0.008	-0.008	0.000	0.000	0.000
27	A	33	PRO	0	-0.023	0.002	27.780	0.004	0.004	0.000	0.000	0.000
28	A	34	TYR	0	-0.012	-0.007	22.783	0.001	0.001	0.000	0.000	0.000
29	A	35	CYS	0	-0.028	-0.001	22.366	0.000	0.000	0.000	0.000	0.000
30	A	36	GLN	0	-0.064	-0.035	15.840	0.020	0.020	0.000	0.000	0.000
31	A	37	ILE	0	0.007	-0.004	14.457	0.015	0.015	0.000	0.000	0.000
32	A	38	LYS	1	0.900	0.973	11.739	0.267	0.267	0.000	0.000	0.000
33	A	39	ILE	0	0.052	0.020	7.974	0.043	0.043	0.000	0.000	0.000
34	A	40	GLY	0	0.068	0.009	6.410	-0.210	-0.210	0.000	0.000	0.000
35	A	41	ARG	1	0.959	0.987	6.956	0.422	0.422	0.000	0.000	0.000
36	A	42	VAL	0	-0.028	-0.009	8.328	0.087	0.087	0.000	0.000	0.000
37	A	43	VAL	0	0.051	0.030	11.079	-0.052	-0.052	0.000	0.000	0.000
38	A	44	ALA	0	-0.049	-0.038	13.077	-0.002	-0.002	0.000	0.000	0.000
39	A	45	PHE	0	0.066	0.036	16.289	0.001	0.001	0.000	0.000	0.000
40	A	46	LYS	1	0.948	0.965	19.199	0.109	0.109	0.000	0.000	0.000
41	A	47	PRO	0	0.047	0.044	21.717	-0.010	-0.010	0.000	0.000	0.000
42	A	48	VAL	0	-0.036	-0.020	21.345	-0.004	-0.004	0.000	0.000	0.000
43	A	49	LYS	1	1.016	1.001	24.500	0.098	0.098	0.000	0.000	0.000
44	A	50	ASN	0	-0.084	-0.064	23.211	0.016	0.016	0.000	0.000	0.000
45	A	51	PRO	0	0.031	0.032	20.270	-0.008	-0.008	0.000	0.000	0.000
46	A	52	GLU	-1	-0.904	-0.955	16.648	-0.268	-0.268	0.000	0.000	0.000
47	A	53	PRO	0	0.049	0.002	17.360	-0.001	-0.001	0.000	0.000	0.000
48	A	54	LYS	1	0.820	0.920	13.070	0.271	0.271	0.000	0.000	0.000
49	A	55	GLY	0	0.000	0.019	13.675	-0.037	-0.037	0.000	0.000	0.000
50	A	56	TYR	0	-0.051	-0.049	11.468	0.004	0.004	0.000	0.000	0.000
51	A	57	VAL	0	-0.003	-0.011	16.648	0.006	0.006	0.000	0.000	0.000
52	A	58	LEU	0	0.008	0.010	18.304	0.007	0.007	0.000	0.000	0.000
53	A	59	ASN	0	-0.030	-0.025	20.754	0.007	0.007	0.000	0.000	0.000
54	A	60	VAL	0	-0.010	-0.005	23.000	0.005	0.005	0.000	0.000	0.000
55	A	61	PRO	0	-0.022	-0.006	25.816	-0.003	-0.003	0.000	0.000	0.000
56	A	62	GLY	0	0.029	0.006	27.856	0.001	0.001	0.000	0.000	0.000
57	A	63	PRO	0	-0.030	-0.006	26.512	-0.001	-0.001	0.000	0.000	0.000
58	A	64	GLY	0	0.031	0.001	25.305	0.000	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.001	0.006	21.549	0.000	0.000	0.000	0.000	0.000
60	A	66	TYR	0	-0.023	-0.037	19.714	-0.005	-0.005	0.000	0.000	0.000
61	A	67	ARG	1	0.827	0.909	15.252	-0.140	-0.140	0.000	0.000	0.000
62	A	68	ILE	0	-0.016	0.003	14.397	-0.012	-0.012	0.000	0.000	0.000
63	A	69	GLN	0	0.031	-0.008	14.026	0.006	0.006	0.000	0.000	0.000
64	A	70	ASP	-1	-0.823	-0.882	12.149	-0.219	-0.219	0.000	0.000	0.000
65	A	71	GLY	0	0.022	0.016	12.114	-0.027	-0.027	0.000	0.000	0.000
66	A	72	GLN	0	-0.043	-0.026	8.026	0.078	0.078	0.000	0.000	0.000
67	A	73	ASP	-1	-0.881	-0.938	7.018	-0.338	-0.338	0.000	0.000	0.000
68	A	74	ILE	0	-0.016	-0.017	9.103	-0.027	-0.027	0.000	0.000	0.000
69	A	75	ILE	0	-0.006	-0.004	10.127	0.049	0.049	0.000	0.000	0.000
70	A	76	SER	0	-0.011	0.009	12.016	-0.022	-0.022	0.000	0.000	0.000
71	A	77	LEU	0	-0.013	-0.026	14.831	0.003	0.003	0.000	0.000	0.000
72	A	78	MET	0	-0.019	0.038	17.349	-0.008	-0.008	0.000	0.000	0.000
73	A	79	LEU	0	-0.019	-0.007	19.727	-0.008	-0.008	0.000	0.000	0.000
74	A	80	THR	0	0.041	0.009	22.829	0.000	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.026	0.002	26.015	-0.006	-0.006	0.000	0.000	0.000
76	A	82	HIS	0	-0.014	-0.009	27.843	-0.005	-0.005	0.000	0.000	0.000
77	A	83	GLY	0	0.022	0.021	24.117	0.002	0.002	0.000	0.000	0.000
78	A	84	VAL	0	-0.023	-0.011	18.233	-0.004	-0.004	0.000	0.000	0.000
79	A	85	GLU	-1	-0.838	-0.877	16.928	0.104	0.104	0.000	0.000	0.000
80	A	86	ALA	0	-0.013	-0.017	14.016	-0.010	-0.010	0.000	0.000	0.000
81	A	87	THR	0	0.027	0.014	10.773	0.051	0.051	0.000	0.000	0.000
82	A	88	THR	0	0.003	0.009	5.218	-0.127	-0.127	0.000	0.000	0.000
83	A	89	GLU	-1	-0.939	-0.956	6.918	1.281	1.281	0.000	0.000	0.000
84	A	90	ARG	1	0.884	0.944	9.454	-0.394	-0.394	0.000	0.000	0.000
85	A	91	TRP	0	0.006	-0.007	12.789	0.011	0.011	0.000	0.000	0.000
86	A	92	GLU	-1	-0.824	-0.942	15.779	0.165	0.165	0.000	0.000	0.000
87	A	93	GLU	-1	-0.929	-0.942	18.661	0.146	0.146	0.000	0.000	0.000
88	A	94	TRP	0	0.012	0.008	19.473	-0.024	-0.024	0.000	0.000	0.000
89	A	95	LYS	1	0.918	0.971	20.974	-0.049	-0.049	0.000	0.000	0.000
90	A	96	PHE	0	-0.004	-0.033	18.084	-0.002	-0.002	0.000	0.000	0.000
91	A	97	GLU	-1	-0.741	-0.849	21.558	0.003	0.003	0.000	0.000	0.000
92	A	98	GLY	0	-0.011	-0.003	19.771	-0.001	-0.001	0.000	0.000	0.000
93	A	99	VAL	0	-0.015	-0.007	19.203	-0.009	-0.009	0.000	0.000	0.000
94	A	100	SER	0	0.029	0.000	18.720	0.000	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.017	-0.002	15.632	-0.009	-0.009	0.000	0.000	0.000
96	A	102	THR	0	-0.038	-0.018	19.055	0.008	0.008	0.000	0.000	0.000
97	A	103	PRO	0	0.007	0.007	19.197	-0.006	-0.006	0.000	0.000	0.000
98	A	104	MET	0	-0.017	-0.001	20.691	0.018	0.018	0.000	0.000	0.000
99	A	105	ALA	0	0.028	0.019	22.287	-0.018	-0.018	0.000	0.000	0.000
100	A	106	THR	0	-0.046	-0.029	23.218	0.011	0.011	0.000	0.000	0.000
101	A	107	ARG	1	0.991	0.987	25.323	0.101	0.101	0.000	0.000	0.000
102	A	108	VAL	0	-0.022	-0.005	21.811	0.008	0.008	0.000	0.000	0.000
103	A	109	GLN	0	0.030	0.004	24.973	-0.008	-0.008	0.000	0.000	0.000
104	A	110	TYR	0	0.011	-0.001	16.142	-0.015	-0.015	0.000	0.000	0.000
105	A	111	ASN	0	-0.015	-0.013	20.267	0.002	0.002	0.000	0.000	0.000
106	A	112	GLY	0	0.009	0.014	23.474	0.010	0.010	0.000	0.000	0.000
107	A	113	VAL	0	0.014	0.009	25.737	0.012	0.012	0.000	0.000	0.000
108	A	114	MET	0	-0.072	-0.016	25.762	-0.010	-0.010	0.000	0.000	0.000
109	A	115	VAL	0	-0.002	0.002	22.900	0.003	0.003	0.000	0.000	0.000
110	A	116	ASP	-1	-0.880	-0.939	25.000	-0.118	-0.118	0.000	0.000	0.000
111	A	117	ALA	0	-0.028	-0.024	20.216	-0.021	-0.021	0.000	0.000	0.000
112	A	118	GLU	-1	-0.887	-0.950	17.551	-0.204	-0.204	0.000	0.000	0.000
113	A	119	ILE	0	-0.031	-0.001	18.285	-0.028	-0.028	0.000	0.000	0.000
114	A	120	LYS	1	0.896	0.937	12.682	0.305	0.305	0.000	0.000	0.000
115	A	121	TYR	0	0.012	0.019	18.372	0.005	0.005	0.000	0.000	0.000
116	A	122	CYS	0	0.001	0.012	18.290	0.005	0.005	0.000	0.000	0.000
117	A	123	LYS	1	0.923	0.970	21.067	0.028	0.028	0.000	0.000	0.000
118	A	124	GLY	0	0.025	0.023	23.945	0.005	0.005	0.000	0.000	0.000
119	A	125	MET	0	-0.079	-0.091	24.534	-0.006	-0.006	0.000	0.000	0.000
120	A	126	GLY	0	-0.008	-0.002	26.487	0.000	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.028	-0.011	27.564	0.002	0.002	0.000	0.000	0.000
122	A	128	VAL	0	-0.018	0.008	24.520	0.004	0.004	0.000	0.000	0.000
123	A	129	GLN	0	-0.002	0.002	25.985	-0.003	-0.003	0.000	0.000	0.000
124	A	130	PRO	0	-0.015	-0.015	24.232	0.006	0.006	0.000	0.000	0.000
125	A	131	TYR	0	-0.052	-0.072	20.867	-0.009	-0.009	0.000	0.000	0.000
126	A	132	MET	0	0.047	0.041	25.031	-0.003	-0.003	0.000	0.000	0.000
127	A	133	ARG	1	0.905	0.938	25.096	-0.059	-0.059	0.000	0.000	0.000
128	A	134	ASN	0	-0.052	-0.031	22.336	-0.018	-0.018	0.000	0.000	0.000
129	A	135	ASP	-1	-0.845	-0.916	25.190	0.081	0.081	0.000	0.000	0.000
130	A	136	PHE	0	-0.035	-0.011	28.413	-0.004	-0.004	0.000	0.000	0.000
131	A	137	ASP	-1	-0.815	-0.895	32.099	0.054	0.054	0.000	0.000	0.000
132	A	138	ARG	1	0.886	0.886	35.136	-0.052	-0.052	0.000	0.000	0.000
133	A	139	ASN	0	-0.015	-0.022	37.931	0.000	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.857	-0.921	33.422	0.045	0.045	0.000	0.000	0.000
135	A	141	MET	0	-0.142	-0.029	34.388	0.002	0.002	0.000	0.000	0.000
136	A	142	PRO	0	0.045	0.034	33.672	-0.003	-0.003	0.000	0.000	0.000
137	A	143	ASP	-1	-0.910	-0.952	36.843	0.033	0.033	0.000	0.000	0.000
138	A	144	LEU	0	-0.047	-0.028	34.198	-0.001	-0.001	0.000	0.000	0.000
139	A	145	PRO	0	0.063	0.014	38.865	0.001	0.001	0.000	0.000	0.000
140	A	146	GLY	0	-0.018	-0.006	39.711	0.001	0.001	0.000	0.000	0.000
141	A	147	VAL	0	-0.042	0.000	35.801	0.003	0.003	0.000	0.000	0.000
142	A	148	MET	0	0.020	0.009	38.870	-0.002	-0.002	0.000	0.000	0.000
143	A	149	ARG	1	0.874	0.935	37.685	-0.039	-0.039	0.000	0.000	0.000
144	A	150	SER	0	0.058	0.036	35.620	-0.002	-0.002	0.000	0.000	0.000
145	A	151	ASN	0	0.009	-0.015	38.136	-0.002	-0.002	0.000	0.000	0.000
146	A	152	TYR	0	-0.026	0.000	34.311	0.000	0.000	0.000	0.000	0.000
147	A	153	ASP	-1	-0.776	-0.873	31.332	0.075	0.075	0.000	0.000	0.000
148	A	154	ILE	0	-0.029	-0.024	26.688	0.003	0.003	0.000	0.000	0.000
149	A	155	ARG	1	0.772	0.846	27.288	-0.077	-0.077	0.000	0.000	0.000
150	A	156	GLU	-1	-0.870	-0.935	28.290	0.075	0.075	0.000	0.000	0.000
151	A	157	LEU	0	-0.024	0.000	30.587	-0.002	-0.002	0.000	0.000	0.000
152	A	158	ARG	1	0.880	0.938	22.182	-0.133	-0.133	0.000	0.000	0.000
153	A	159	GLN	0	0.010	0.013	28.271	-0.001	-0.001	0.000	0.000	0.000
154	A	160	LYS	1	0.926	0.968	27.682	-0.123	-0.123	0.000	0.000	0.000
155	A	161	NME	0	0.039	0.028	29.167	-0.002	-0.002	0.000	0.000	0.000

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