FMO DATABASE

FMODB ID: 72JNK

Calculation Name: 5UFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YQ04

Base Structure: X-ray

Registration Date: 2023-06-21

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	144
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1326732.102469
FMO2-HF: Nuclear repulsion	1269254.769065
FMO2-HF: Total energy	-57477.333404
FMO2-MP2: Total energy	-57639.284894

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-44.697	-36.985	15.731	-12.87	-10.572	-0.064

Interaction energy analysis for fragmet #1(A:0:SER)

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 : -0.037

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	2	ILE	0	-0.008	-0.022	2.968	-4.198	-0.294	0.238	-2.150	-1.992	0.010
4	A	3	ASP	-1	-0.856	-0.912	1.758	-30.196	-30.250	14.912	-8.562	-6.295	-0.052
5	A	4	ASP	-1	-0.896	-0.947	2.780	-10.695	-6.926	0.582	-2.151	-2.200	-0.022
6	A	5	ILE	0	-0.058	-0.031	4.933	-0.051	0.042	-0.001	-0.007	-0.085	0.000
7	A	6	TYR	0	-0.038	-0.022	7.090	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.048	0.037	8.021	-0.230	-0.230	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.915	0.926	8.991	0.701	0.701	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.945	0.975	11.679	0.548	0.548	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.005	0.012	11.761	0.074	0.074	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.020	-0.021	10.209	0.077	0.077	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.861	-0.910	14.123	-0.347	-0.347	0.000	0.000	0.000	0.000
14	A	13	PHE	0	-0.055	-0.015	16.404	0.035	0.035	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.006	-0.013	16.947	0.026	0.026	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.004	0.012	18.557	0.022	0.022	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.083	-0.038	20.173	0.022	0.022	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.006	0.005	22.677	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.823	-0.894	24.837	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.931	0.956	28.317	0.081	0.081	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.002	0.002	26.986	0.008	0.008	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.016	-0.008	31.030	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.039	-0.030	34.377	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.038	-0.010	37.199	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.012	0.000	39.630	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.943	-0.978	43.341	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.069	-0.034	40.189	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.784	-0.888	41.650	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.056	-0.038	39.483	0.004	0.004	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.003	0.004	37.049	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.025	0.037	34.297	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.018	-0.024	32.705	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.001	0.016	28.801	0.006	0.006	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.016	-0.028	28.692	0.008	0.008	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.005	-0.002	23.256	0.009	0.009	0.000	0.000	0.000	0.000
36	A	35	LYS	1	1.000	0.973	26.277	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.032	0.008	21.155	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.007	-0.012	21.141	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.049	0.047	23.089	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.044	-0.008	21.825	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.051	-0.038	25.031	0.005	0.005	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.022	0.017	25.596	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.024	0.030	28.670	0.009	0.009	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.001	0.000	30.331	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.057	-0.066	32.980	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.007	-0.005	34.219	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.941	0.984	37.193	0.026	0.026	0.000	0.000	0.000	0.000
48	A	47	MET	0	-0.017	-0.014	37.793	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.870	0.912	40.961	0.024	0.024	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.848	-0.899	42.892	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.024	0.021	40.931	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.036	-0.017	37.963	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.012	0.010	34.474	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.042	-0.034	37.365	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.861	-0.944	37.310	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.028	-0.026	29.251	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.027	0.021	33.133	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	57	HIS	0	-0.016	0.001	26.321	0.015	0.015	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.794	-0.855	30.365	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.011	-0.004	23.974	0.010	0.010	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.883	0.935	25.518	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.022	0.000	21.960	0.018	0.018	0.000	0.000	0.000	0.000
63	A	62	CYM	-1	-0.867	-0.790	17.325	0.129	0.129	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.065	0.026	14.495	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.060	0.010	12.324	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.053	0.012	16.245	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.067	-0.033	19.118	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.027	0.006	16.578	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.040	-0.043	18.618	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	69	SER	0	0.014	-0.020	20.370	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.072	-0.021	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.007	0.002	19.604	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	MET	0	0.005	0.019	22.804	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.017	-0.009	25.874	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.798	0.894	21.743	0.167	0.167	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.052	-0.024	24.612	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.030	0.019	28.427	0.006	0.006	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.025	-0.009	30.735	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.007	0.002	33.660	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.081	-0.026	31.869	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.028	-0.019	33.930	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.051	0.013	34.217	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.858	-0.921	34.336	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.793	-0.861	31.193	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.015	-0.005	29.635	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.793	0.862	29.450	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.029	0.032	29.560	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.009	0.013	25.540	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.862	0.912	24.876	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.881	-0.934	25.619	0.054	0.054	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.021	0.002	23.373	0.012	0.012	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.024	-0.011	18.445	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	TYR	0	-0.103	-0.081	20.848	0.028	0.028	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.836	0.911	21.859	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.033	0.035	16.271	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.033	-0.019	15.832	0.036	0.036	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.819	0.890	17.727	-0.168	-0.168	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.879	-0.935	20.341	0.126	0.126	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.063	-0.023	15.619	0.019	0.019	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.040	0.028	18.155	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.013	-0.005	18.211	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.032	0.002	17.066	0.008	0.008	0.000	0.000	0.000	0.000
103	A	102	PRO	0	-0.012	-0.009	19.057	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.919	-0.957	21.484	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.004	-0.003	24.080	0.012	0.012	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.807	0.894	25.706	0.052	0.052	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.031	0.000	23.555	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.041	0.024	21.652	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.863	-0.947	18.876	-0.272	-0.272	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.048	-0.030	17.457	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	110	LYS	1	1.001	1.003	15.448	0.323	0.323	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.073	-0.036	12.535	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.001	-0.013	12.105	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.795	-0.875	12.111	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.008	-0.001	7.767	0.122	0.122	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.034	-0.010	9.847	0.196	0.196	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.832	0.915	12.574	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.870	-0.930	9.994	0.574	0.574	0.000	0.000	0.000	0.000
119	A	118	TYR	0	-0.004	-0.008	11.168	0.123	0.123	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.878	0.910	13.031	-0.570	-0.570	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.034	-0.007	16.005	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.875	0.899	13.233	-0.362	-0.362	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.025	0.032	15.366	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.019	0.007	19.136	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.021	-0.066	19.202	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	125	THR	0	0.005	-0.001	17.560	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.018	0.018	19.910	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.028	0.010	23.084	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.032	0.012	23.810	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.040	0.003	22.034	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.769	-0.861	26.941	0.059	0.059	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.003	0.004	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.044	0.015	29.928	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	133	ALA	0	0.001	-0.007	31.186	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.819	-0.879	32.959	0.030	0.030	0.000	0.000	0.000	0.000
136	A	135	CYS	0	-0.036	-0.006	34.743	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ILE	0	0.006	-0.006	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.775	0.868	37.098	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.053	-0.042	38.184	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.064	-0.048	39.578	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.867	-0.922	39.653	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.876	-0.927	42.088	0.025	0.025	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.813	0.931	43.437	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.022	-0.004	47.336	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)