FMO DATABASE

FMODB ID: MVM8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1325502.78187
FMO2-HF: Nuclear repulsion	1268025.936189
FMO2-HF: Total energy	-57476.845681
FMO2-MP2: Total energy	-57638.738058

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.
-10.096	-6.398	9.327	-6.654	-6.371	0.024

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 : 0.064 / q_NPA : 0.009

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	-0.012	-0.025	3.165	-2.967	0.282	0.123	-1.724	-1.648	0.006
4	A	3	ASP	-1	-0.915	-0.954	1.587	-7.098	-8.697	9.099	-4.068	-3.433	0.024
5	A	4	ASP	-1	-0.931	-0.959	3.217	0.616	2.580	0.106	-0.855	-1.215	-0.006
6	A	5	ILE	0	-0.069	-0.038	4.916	-0.378	-0.294	-0.001	-0.007	-0.075	0.000
7	A	6	TYR	0	-0.040	-0.026	7.052	-0.237	-0.237	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.076	0.061	7.804	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.920	0.930	8.721	0.228	0.228	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.930	0.965	11.424	0.123	0.123	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.006	0.010	11.565	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.024	-0.025	10.214	0.018	0.018	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.881	-0.918	13.988	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	13	PHE	0	-0.054	-0.024	16.659	0.005	0.005	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.002	-0.011	16.884	0.001	0.001	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.019	0.008	18.425	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.065	-0.024	20.082	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.005	0.001	22.548	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.888	-0.942	24.692	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.933	0.956	28.146	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.004	0.005	27.059	0.004	0.004	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.015	-0.008	30.925	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.028	-0.024	34.291	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.042	-0.013	37.099	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.020	-0.005	39.495	0.000	0.000	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.950	-0.981	43.210	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.070	-0.029	40.114	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.777	-0.890	41.672	0.024	0.024	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.068	-0.050	39.468	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.007	0.006	37.046	0.000	0.000	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.026	0.037	34.245	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.005	-0.002	32.771	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.011	0.025	28.737	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.020	-0.024	28.810	0.005	0.005	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.002	-0.006	23.358	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	LYS	1	1.007	0.973	26.410	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.035	0.008	21.179	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.021	0.011	21.075	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.052	0.042	23.238	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	SER	0	-0.015	-0.015	22.729	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.059	-0.042	25.147	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.023	0.019	25.747	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.007	0.006	28.744	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.014	-0.014	30.275	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.019	-0.022	32.965	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.005	-0.007	34.114	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.938	0.981	37.197	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	47	MET	0	-0.004	-0.006	38.397	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.964	0.981	40.946	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.914	-0.947	42.865	0.018	0.018	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.006	0.009	40.891	0.000	0.000	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.035	-0.020	37.917	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.007	0.006	34.550	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.049	-0.035	37.348	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.866	-0.946	37.280	0.019	0.019	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.032	-0.028	29.425	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.019	0.019	32.992	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	HIS	0	-0.028	-0.005	26.272	0.007	0.007	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.828	-0.898	30.283	0.036	0.036	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.013	-0.004	23.971	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.880	0.935	25.555	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.015	-0.011	22.012	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	CYM	-1	-0.850	-0.831	17.341	0.196	0.196	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.052	0.019	14.507	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.032	0.002	12.478	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.060	0.016	16.306	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.056	-0.028	19.063	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.030	0.007	16.433	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.040	-0.030	18.454	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	69	SER	0	0.032	-0.002	20.377	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.074	-0.024	20.989	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.008	0.006	19.553	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	72	MET	0	0.000	0.026	22.811	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.023	-0.010	25.873	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.888	0.956	21.050	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.057	-0.026	24.575	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.037	0.029	28.419	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.023	-0.009	30.725	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.018	-0.008	33.651	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.067	-0.014	31.828	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.030	-0.002	33.898	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.056	0.014	34.171	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.858	-0.923	34.281	0.041	0.041	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.884	-0.939	31.184	0.036	0.036	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.000	0.001	29.693	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.780	0.865	29.397	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.035	0.034	29.523	0.006	0.006	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.015	0.016	25.431	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.945	0.974	24.811	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.889	-0.940	25.664	0.088	0.088	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.011	0.000	23.462	0.007	0.007	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.031	-0.012	18.565	0.016	0.016	0.000	0.000	0.000	0.000
93	A	92	TYR	0	-0.100	-0.087	21.055	0.017	0.017	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.928	0.949	22.390	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.014	0.046	16.819	0.011	0.011	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.046	-0.027	15.992	0.029	0.029	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.870	0.925	18.032	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.945	-0.962	20.632	0.103	0.103	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.077	-0.024	16.099	0.028	0.028	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.018	0.010	18.624	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.008	-0.011	18.920	0.025	0.025	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.038	0.003	17.140	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	PRO	0	-0.021	-0.014	19.177	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.908	-0.953	21.408	0.064	0.064	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.002	-0.002	24.006	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.880	0.924	25.656	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.036	0.001	23.433	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.043	0.026	21.592	0.011	0.011	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.901	-0.952	18.849	0.026	0.026	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.050	-0.037	17.430	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	LYS	1	1.010	1.005	15.519	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.052	-0.035	12.493	0.015	0.015	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.003	-0.015	12.077	0.032	0.032	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.862	-0.927	12.353	0.305	0.305	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.007	0.001	7.773	0.021	0.021	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.035	-0.009	9.944	0.037	0.037	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.939	0.991	12.537	-0.342	-0.342	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.933	-0.955	9.893	0.442	0.442	0.000	0.000	0.000	0.000
119	A	118	TYR	0	-0.007	-0.010	11.134	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.927	0.933	13.029	-0.290	-0.290	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.039	-0.017	16.024	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.882	0.939	13.457	-0.345	-0.345	0.000	0.000	0.000	0.000
123	A	122	HIS	0	-0.017	-0.004	15.549	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.016	0.006	19.109	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.019	-0.078	19.388	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	125	THR	0	0.024	0.006	17.563	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.009	0.007	19.900	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.023	0.017	23.058	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.020	0.012	23.657	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.044	0.003	21.960	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.827	-0.896	26.915	0.086	0.086	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.005	-0.004	28.986	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.042	0.011	29.753	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.001	-0.008	31.157	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.836	-0.899	32.924	0.047	0.047	0.000	0.000	0.000	0.000
136	A	135	CYS	0	-0.033	-0.004	34.810	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	ILE	0	0.015	-0.003	34.113	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.779	0.881	37.063	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.059	-0.045	38.028	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.064	-0.048	39.775	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.878	-0.927	39.880	0.035	0.035	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.863	-0.914	42.244	0.037	0.037	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.817	0.936	43.481	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.023	-0.007	47.306	-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)