FMO DATABASE

FMODB ID: LZ6G9

Calculation Name: 4UT7-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UT7

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	145
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1263010.704941
FMO2-HF: Nuclear repulsion	1207656.116411
FMO2-HF: Total energy	-55354.58853
FMO2-MP2: Total energy	-55514.99949

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(H:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-8.546	-3.04	12.168	-6.508	-11.166	-0.041

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.044

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	H	4	LEU	0	0.000	-0.010	3.815	-1.002	1.444	-0.036	-1.215	-1.194	0.001
4	H	5	VAL	0	0.025	0.013	6.403	-0.110	-0.110	0.000	0.000	0.000	0.000
5	H	6	GLU	-1	-0.768	-0.871	9.988	-0.198	-0.198	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.045	-0.039	12.962	0.023	0.023	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.041	0.016	16.522	-0.003	-0.003	0.000	0.000	0.000	0.000
8	H	9	GLY	0	-0.007	0.016	19.295	-0.001	-0.001	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.035	0.005	20.792	0.007	0.007	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.058	-0.020	24.221	-0.005	-0.005	0.000	0.000	0.000	0.000
11	H	12	VAL	0	0.024	0.017	26.915	0.006	0.006	0.000	0.000	0.000	0.000
12	H	13	ARG	1	0.989	0.992	29.234	0.002	0.002	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.013	-0.009	31.983	0.000	0.000	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.010	0.001	32.825	0.002	0.002	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.033	-0.005	31.283	0.003	0.003	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.008	-0.022	28.213	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.031	-0.009	22.941	0.001	0.001	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.974	0.993	20.627	-0.075	-0.075	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.028	0.006	17.272	0.002	0.002	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.026	-0.006	15.781	0.010	0.010	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.063	-0.030	9.808	0.007	0.007	0.000	0.000	0.000	0.000
22	H	23	ALA	0	0.047	0.054	10.267	0.031	0.031	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.022	0.004	6.072	-0.094	-0.094	0.000	0.000	0.000	0.000
24	H	25	SER	0	0.008	-0.007	4.526	0.438	0.619	-0.001	-0.074	-0.106	0.000
25	H	26	GLY	0	0.075	0.024	2.411	-2.728	-0.664	3.275	-2.857	-2.482	-0.025
26	H	27	PHE	0	-0.004	-0.008	2.319	-3.893	-1.859	2.682	-1.137	-3.579	-0.016
27	H	28	SER	0	0.050	0.032	4.167	-0.045	0.039	0.001	-0.037	-0.048	0.000
28	H	29	TYR	0	-0.015	-0.016	7.477	-0.077	-0.077	0.000	0.000	0.000	0.000
29	H	30	SER	0	0.042	0.011	8.419	-0.046	-0.046	0.000	0.000	0.000	0.000
30	H	31	ASN	0	-0.065	-0.033	10.958	-0.011	-0.011	0.000	0.000	0.000	0.000
31	H	32	HIS	1	0.824	0.918	7.386	-0.268	-0.268	0.000	0.000	0.000	0.000
32	H	33	TRP	0	0.060	0.039	10.324	-0.002	-0.002	0.000	0.000	0.000	0.000
33	H	34	MET	0	-0.051	-0.005	7.417	0.036	0.036	0.000	0.000	0.000	0.000
34	H	35	HIS	0	0.011	-0.013	11.383	-0.002	-0.002	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.008	0.009	12.414	-0.027	-0.027	0.000	0.000	0.000	0.000
36	H	37	VAL	0	-0.023	-0.014	14.114	0.010	0.010	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.872	0.935	15.971	0.056	0.056	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.000	0.001	18.266	-0.020	-0.020	0.000	0.000	0.000	0.000
39	H	40	ALA	0	0.050	0.036	20.270	0.003	0.003	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.031	-0.004	23.573	-0.009	-0.009	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.011	0.014	24.388	0.007	0.007	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.889	0.953	24.447	0.081	0.081	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.052	0.024	22.230	-0.011	-0.011	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.009	-0.001	15.828	0.008	0.008	0.000	0.000	0.000	0.000
45	H	46	VAL	0	-0.010	-0.005	19.438	0.010	0.010	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.010	-0.004	16.452	-0.001	-0.001	0.000	0.000	0.000	0.000
47	H	48	VAL	0	-0.024	-0.008	18.146	0.011	0.011	0.000	0.000	0.000	0.000
48	H	49	SER	0	0.005	-0.016	17.872	0.016	0.016	0.000	0.000	0.000	0.000
49	H	50	ARG	1	0.880	0.956	15.677	0.013	0.013	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.017	0.001	14.581	0.005	0.005	0.000	0.000	0.000	0.000
51	H	52	ASN	0	0.012	-0.005	14.740	0.009	0.009	0.000	0.000	0.000	0.000
52	H	52	SER	0	-0.020	-0.022	14.471	0.003	0.003	0.000	0.000	0.000	0.000
53	H	53	ASP	-1	-0.798	-0.878	15.455	0.082	0.082	0.000	0.000	0.000	0.000
54	H	54	GLY	0	0.012	0.025	18.219	0.000	0.000	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.024	-0.031	19.621	-0.010	-0.010	0.000	0.000	0.000	0.000
56	H	56	THR	0	-0.072	-0.033	20.236	-0.010	-0.010	0.000	0.000	0.000	0.000
57	H	57	ARG	1	0.873	0.926	19.584	-0.042	-0.042	0.000	0.000	0.000	0.000
58	H	58	ASN	0	-0.024	0.001	20.278	-0.005	-0.005	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.063	0.023	20.861	0.000	0.000	0.000	0.000	0.000	0.000
60	H	60	ALA	0	0.027	0.030	22.555	0.000	0.000	0.000	0.000	0.000	0.000
61	H	61	ASP	-1	-0.854	-0.933	24.226	-0.032	-0.032	0.000	0.000	0.000	0.000
62	H	62	PHE	0	-0.063	-0.041	22.335	0.004	0.004	0.000	0.000	0.000	0.000
63	H	63	VAL	0	-0.024	-0.002	23.486	0.002	0.002	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.899	0.938	26.755	0.027	0.027	0.000	0.000	0.000	0.000
65	H	65	GLY	0	0.022	0.009	28.545	0.002	0.002	0.000	0.000	0.000	0.000
66	H	66	ARG	1	0.754	0.872	27.823	0.027	0.027	0.000	0.000	0.000	0.000
67	H	67	PHE	0	-0.024	-0.023	22.733	0.000	0.000	0.000	0.000	0.000	0.000
68	H	68	THR	0	0.022	0.020	22.786	0.000	0.000	0.000	0.000	0.000	0.000
69	H	69	ILE	0	-0.013	0.008	15.469	0.003	0.003	0.000	0.000	0.000	0.000
70	H	70	SER	0	-0.023	-0.032	17.930	0.008	0.008	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.812	0.893	11.271	-0.151	-0.151	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.827	-0.901	14.952	0.172	0.172	0.000	0.000	0.000	0.000
73	H	73	ASN	0	-0.020	-0.039	13.393	0.041	0.041	0.000	0.000	0.000	0.000
74	H	74	ALA	0	0.019	0.018	13.147	0.043	0.043	0.000	0.000	0.000	0.000
75	H	75	GLU	-1	-0.902	-0.946	14.313	0.233	0.233	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.090	-0.049	7.853	-0.040	-0.040	0.000	0.000	0.000	0.000
77	H	77	THR	0	0.015	0.006	10.589	-0.003	-0.003	0.000	0.000	0.000	0.000
78	H	78	LEU	0	-0.050	0.005	11.269	-0.014	-0.014	0.000	0.000	0.000	0.000
79	H	79	TYR	0	-0.002	-0.020	13.509	-0.014	-0.014	0.000	0.000	0.000	0.000
80	H	80	LEU	0	-0.012	-0.015	16.939	-0.009	-0.009	0.000	0.000	0.000	0.000
81	H	81	GLU	-1	-0.944	-0.957	19.271	0.030	0.030	0.000	0.000	0.000	0.000
82	H	82	MET	0	-0.033	-0.010	22.069	-0.007	-0.007	0.000	0.000	0.000	0.000
83	H	82	ASN	0	0.050	0.011	24.971	0.003	0.003	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.001	-0.006	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
85	H	82	LEU	0	0.001	0.023	25.378	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	83	THR	0	-0.012	-0.012	29.421	0.002	0.002	0.000	0.000	0.000	0.000
87	H	84	ALA	0	0.036	0.008	29.276	-0.003	-0.003	0.000	0.000	0.000	0.000
88	H	85	ASP	-1	-0.879	-0.936	29.197	-0.042	-0.042	0.000	0.000	0.000	0.000
89	H	86	ASP	-1	-0.795	-0.871	25.437	-0.040	-0.040	0.000	0.000	0.000	0.000
90	H	87	THR	0	0.015	0.034	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
91	H	88	ALA	0	-0.040	-0.031	21.041	-0.005	-0.005	0.000	0.000	0.000	0.000
92	H	89	VAL	0	0.001	0.036	16.197	0.011	0.011	0.000	0.000	0.000	0.000
93	H	90	TYR	0	-0.021	-0.042	16.761	-0.003	-0.003	0.000	0.000	0.000	0.000
94	H	91	TYR	0	0.007	-0.008	11.757	0.001	0.001	0.000	0.000	0.000	0.000
95	H	93	VAL	0	-0.001	-0.019	8.272	-0.096	-0.096	0.000	0.000	0.000	0.000
96	H	94	ARG	1	0.824	0.899	2.616	-1.414	-0.675	1.285	-0.485	-1.540	0.001
97	H	95	ASP	-1	-0.809	-0.923	7.659	-0.140	-0.140	0.000	0.000	0.000	0.000
98	H	96	GLY	0	-0.007	-0.012	6.800	0.072	0.072	0.000	0.000	0.000	0.000
99	H	97	VAL	0	-0.015	-0.003	7.557	0.003	0.003	0.000	0.000	0.000	0.000
100	H	98	ARG	1	0.840	0.917	10.962	0.018	0.018	0.000	0.000	0.000	0.000
101	H	99	PHE	0	-0.036	-0.015	9.201	0.027	0.027	0.000	0.000	0.000	0.000
102	H	100	TYR	0	-0.020	-0.016	7.914	0.005	0.005	0.000	0.000	0.000	0.000
103	H	100	TYR	0	-0.048	-0.024	13.279	-0.007	-0.007	0.000	0.000	0.000	0.000
104	H	100	ASP	-1	-0.734	-0.853	15.423	0.042	0.042	0.000	0.000	0.000	0.000
105	H	100	SER	0	0.008	0.015	13.846	0.009	0.009	0.000	0.000	0.000	0.000
106	H	100	THR	0	-0.019	-0.034	14.244	0.027	0.027	0.000	0.000	0.000	0.000
107	H	100	GLY	0	0.027	0.010	14.298	0.015	0.015	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.038	-0.001	15.161	-0.005	-0.005	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.035	0.011	18.710	-0.007	-0.007	0.000	0.000	0.000	0.000
110	H	100	PRO	0	-0.009	-0.003	19.892	-0.006	-0.006	0.000	0.000	0.000	0.000
111	H	100	ASP	-1	-0.843	-0.904	21.473	-0.009	-0.009	0.000	0.000	0.000	0.000
112	H	100	SER	0	-0.013	-0.021	22.001	-0.004	-0.004	0.000	0.000	0.000	0.000
113	H	100	PHE	0	-0.027	-0.017	22.194	-0.001	-0.001	0.000	0.000	0.000	0.000
114	H	100	PHE	0	-0.012	0.019	15.555	-0.005	-0.005	0.000	0.000	0.000	0.000
115	H	100	LYS	1	0.936	0.959	17.011	0.065	0.065	0.000	0.000	0.000	0.000
116	H	100	TYR	0	-0.017	-0.001	13.798	0.008	0.008	0.000	0.000	0.000	0.000
117	H	100	GLY	0	0.021	-0.009	11.607	-0.016	-0.016	0.000	0.000	0.000	0.000
118	H	100	MET	0	-0.061	-0.013	9.721	0.022	0.022	0.000	0.000	0.000	0.000
119	H	101	ASP	-1	-0.734	-0.848	5.557	-0.233	-0.233	0.000	0.000	0.000	0.000
120	H	102	VAL	0	-0.018	0.005	2.160	0.649	-1.462	4.963	-0.700	-2.152	-0.002
121	H	103	TRP	0	0.006	-0.019	4.901	0.222	0.291	-0.001	-0.003	-0.065	0.000
122	H	104	GLY	0	0.056	0.038	6.800	-0.265	-0.265	0.000	0.000	0.000	0.000
123	H	105	GLN	0	-0.066	-0.035	8.535	-0.020	-0.020	0.000	0.000	0.000	0.000
124	H	106	GLY	0	0.008	0.000	11.611	0.040	0.040	0.000	0.000	0.000	0.000
125	H	107	THR	0	-0.031	-0.015	13.866	0.026	0.026	0.000	0.000	0.000	0.000
126	H	108	THR	0	0.000	-0.011	16.813	-0.007	-0.007	0.000	0.000	0.000	0.000
127	H	109	VAL	0	0.008	0.014	20.378	0.015	0.015	0.000	0.000	0.000	0.000
128	H	110	THR	0	-0.027	-0.020	22.896	-0.008	-0.008	0.000	0.000	0.000	0.000
129	H	111	VAL	0	0.014	0.013	26.466	0.007	0.007	0.000	0.000	0.000	0.000
130	H	112	SER	0	-0.004	-0.014	29.165	-0.002	-0.002	0.000	0.000	0.000	0.000
131	H	113	SER	0	0.000	-0.005	32.218	0.003	0.003	0.000	0.000	0.000	0.000
132	H	114	GLY	0	-0.001	0.003	34.706	0.002	0.002	0.000	0.000	0.000	0.000
133	H	115	THR	0	-0.030	-0.008	36.213	0.000	0.000	0.000	0.000	0.000	0.000
134	H	116	GLY	0	0.051	0.019	36.454	-0.002	-0.002	0.000	0.000	0.000	0.000
135	H	117	GLY	0	0.024	0.001	35.566	0.001	0.001	0.000	0.000	0.000	0.000
136	H	118	SER	0	-0.003	-0.011	36.561	0.000	0.000	0.000	0.000	0.000	0.000
137	H	119	GLY	0	-0.030	0.000	38.691	0.002	0.002	0.000	0.000	0.000	0.000
138	H	120	GLY	0	-0.045	-0.009	35.428	0.002	0.002	0.000	0.000	0.000	0.000
139	H	121	GLY	0	0.014	0.000	35.103	0.001	0.001	0.000	0.000	0.000	0.000
140	H	122	GLY	0	0.056	0.020	33.598	-0.003	-0.003	0.000	0.000	0.000	0.000
141	H	123	SER	0	-0.064	-0.025	33.230	0.003	0.003	0.000	0.000	0.000	0.000
142	H	124	GLY	0	0.047	0.013	35.017	0.000	0.000	0.000	0.000	0.000	0.000
143	H	125	GLY	0	-0.004	-0.001	36.798	0.000	0.000	0.000	0.000	0.000	0.000
144	H	126	GLY	0	0.007	0.018	37.973	0.000	0.000	0.000	0.000	0.000	0.000
145	H	127	GLY	0	0.014	0.007	34.621	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)