FMO DATABASE

FMODB ID: 2JKRR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1332495.174308
FMO2-HF: Nuclear repulsion	1275017.567527
FMO2-HF: Total energy	-57477.606781
FMO2-MP2: Total energy	-57639.591092

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.
-52.861	-55.017	34.818	-19.155	-13.507	-0.08

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 : -0.043 / q_NPA : -0.055

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	-0.011	-0.011	2.620	-3.914	-0.636	1.435	-2.103	-2.610	0.012
4	A	3	ASP	-1	-0.841	-0.897	1.577	-35.785	-45.236	31.045	-14.215	-7.379	-0.053
5	A	4	ASP	-1	-0.864	-0.933	2.419	-13.931	-10.014	2.339	-2.825	-3.431	-0.039
6	A	5	ILE	0	-0.047	-0.018	4.678	0.123	0.223	-0.001	-0.012	-0.087	0.000
7	A	6	TYR	0	-0.039	-0.018	6.741	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.042	0.026	7.391	-0.195	-0.195	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.896	0.911	8.489	0.857	0.857	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.877	0.955	11.767	0.578	0.578	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.037	0.023	11.139	0.089	0.089	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.036	-0.019	9.971	0.093	0.093	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.836	-0.901	13.836	-0.383	-0.383	0.000	0.000	0.000	0.000
14	A	13	PHE	0	-0.048	-0.009	15.743	0.043	0.043	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.002	0.002	16.427	0.036	0.036	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.008	0.004	17.912	0.026	0.026	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.065	-0.027	19.650	0.035	0.035	0.000	0.000	0.000	0.000
18	A	17	MET	0	0.006	0.009	22.000	0.014	0.014	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.789	-0.880	24.332	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.850	0.905	27.722	0.109	0.109	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.025	-0.001	26.370	0.010	0.010	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.003	-0.001	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.053	-0.041	33.806	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.039	-0.010	36.632	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.005	-0.001	39.196	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.899	-0.937	42.776	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.052	-0.020	39.504	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.797	-0.892	41.232	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.058	-0.028	38.554	0.004	0.004	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.011	0.004	36.709	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.013	0.037	33.701	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.016	-0.022	31.865	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.007	0.009	28.121	0.007	0.007	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.013	-0.027	27.755	0.006	0.006	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.007	-0.006	22.530	0.010	0.010	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.979	0.962	25.231	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.029	0.009	20.634	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.015	-0.008	20.677	0.014	0.014	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.043	0.042	22.649	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.050	-0.024	20.921	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.044	-0.039	24.053	0.006	0.006	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.027	0.018	25.029	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.016	0.027	27.979	0.011	0.011	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.013	0.000	29.858	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.026	-0.044	32.420	0.007	0.007	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.001	-0.010	33.888	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.878	0.932	36.857	0.036	0.036	0.000	0.000	0.000	0.000
48	A	47	MET	0	-0.015	-0.016	37.223	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.843	0.888	40.622	0.030	0.030	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.837	-0.878	42.139	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.050	0.038	40.787	0.000	0.000	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.054	-0.031	37.222	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.007	0.010	33.991	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.055	-0.038	36.976	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.847	-0.932	37.088	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.018	-0.022	28.685	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.006	0.019	32.596	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	HIS	0	-0.032	-0.022	25.806	0.015	0.015	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.789	-0.851	29.953	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.009	0.001	23.525	0.011	0.011	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.885	0.933	25.191	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.019	0.008	21.728	0.020	0.020	0.000	0.000	0.000	0.000
63	A	62	CYM	-1	-0.858	-0.731	17.026	0.082	0.082	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.052	0.015	14.139	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.079	0.005	12.181	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.070	0.024	16.083	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.077	-0.039	18.745	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.034	0.014	16.157	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.029	-0.043	18.140	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	69	SER	0	0.006	-0.021	19.973	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.054	-0.035	20.629	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.010	0.006	19.101	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	72	MET	0	0.017	0.021	22.279	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.013	-0.004	25.333	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.756	0.881	22.800	0.182	0.182	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.050	-0.029	24.409	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.026	0.009	28.128	0.007	0.007	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.002	0.002	30.301	0.007	0.007	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.020	0.011	33.156	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.060	-0.016	31.624	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.004	-0.029	33.680	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.065	0.019	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.834	-0.908	33.869	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.788	-0.850	30.656	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.005	0.007	29.275	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.766	0.854	29.071	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.006	0.009	29.294	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.008	-0.004	25.305	0.004	0.004	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.860	0.916	24.448	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.870	-0.916	24.963	0.053	0.053	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.037	0.014	22.926	0.013	0.013	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.003	0.004	17.868	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	TYR	0	-0.099	-0.077	20.289	0.028	0.028	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.799	0.858	21.369	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.039	0.020	15.478	0.008	0.008	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.033	-0.014	15.592	0.037	0.037	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.800	0.882	17.572	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.854	-0.905	20.229	0.123	0.123	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.053	-0.025	15.501	0.020	0.020	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.043	0.040	18.017	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.020	0.000	17.879	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.035	0.003	16.503	0.007	0.007	0.000	0.000	0.000	0.000
103	A	102	PRO	0	-0.017	-0.007	18.494	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.846	-0.927	20.828	-0.165	-0.165	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.008	0.006	23.365	0.009	0.009	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.770	0.865	25.061	0.059	0.059	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.047	0.009	22.853	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.021	0.023	21.043	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.812	-0.919	18.110	-0.330	-0.330	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.025	-0.022	16.743	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.909	0.950	15.481	0.235	0.235	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.055	-0.022	12.077	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.010	-0.003	11.445	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.815	-0.882	11.748	0.028	0.028	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.021	0.003	7.208	0.137	0.137	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.027	-0.016	9.288	0.214	0.214	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.789	0.892	12.180	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.833	-0.917	10.368	0.552	0.552	0.000	0.000	0.000	0.000
119	A	118	TYR	0	0.013	0.025	10.763	0.079	0.079	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.839	0.886	12.539	-0.532	-0.532	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.009	-0.001	15.782	-0.056	-0.056	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.871	0.881	12.808	-0.306	-0.306	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.005	0.034	15.240	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.042	0.017	18.853	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.022	-0.085	18.723	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.003	-0.012	17.016	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.020	0.025	19.365	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.059	-0.005	22.644	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.056	0.029	23.422	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.054	0.013	21.710	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.768	-0.860	26.475	0.047	0.047	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.012	0.014	28.581	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.044	0.015	29.278	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	ALA	0	0.000	-0.005	30.554	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.831	-0.883	32.312	0.020	0.020	0.000	0.000	0.000	0.000
136	A	135	CYS	0	-0.050	-0.021	34.055	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ILE	0	0.013	0.005	33.118	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.779	0.867	36.414	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.040	-0.053	37.490	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.028	-0.006	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.848	-0.931	38.749	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.854	-0.921	41.539	0.018	0.018	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.747	0.886	42.979	0.005	0.005	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.032	-0.014	46.665	-0.001	-0.001	0.000	0.000	0.000	0.000

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