FMO DATABASE

FMODB ID: N996Q

Calculation Name: 4UHP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UHP

Chain ID: B

ChEMBL ID:

UniProt ID: Q51502

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650669.551151
FMO2-HF: Nuclear repulsion	614944.128885
FMO2-HF: Total energy	-35725.422266
FMO2-MP2: Total energy	-35830.890937

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-15.444	-8.123	10.88	-5.826	-12.374	-0.028

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.016

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	B	3	ILE	0	-0.021	-0.022	2.350	-4.114	-2.369	2.131	-1.703	-2.174	-0.020
4	B	4	LYS	1	0.812	0.909	3.020	-5.002	-4.675	2.262	-0.798	-1.791	0.009
5	B	5	ASN	0	-0.031	-0.023	6.836	-0.100	-0.100	0.000	0.000	0.000	0.000
6	B	6	ASN	0	-0.051	-0.035	10.143	-0.080	-0.080	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.027	0.018	9.370	0.202	0.202	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.029	0.005	9.477	0.178	0.178	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.818	-0.889	7.909	0.261	0.261	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.057	-0.043	3.389	-0.790	0.233	0.316	-0.282	-1.056	0.001
11	B	11	THR	0	-0.052	-0.058	5.127	-0.577	-0.577	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.836	-0.939	6.951	0.658	0.658	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.032	0.013	6.473	0.090	0.090	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.789	-0.858	2.193	-2.150	-0.979	4.342	-1.784	-3.730	-0.013
15	B	15	PHE	0	0.047	0.012	3.912	1.579	2.346	0.299	-0.272	-0.793	-0.003
16	B	16	LEU	0	0.007	0.009	6.151	-0.505	-0.501	-0.001	-0.002	-0.001	0.000
17	B	17	GLU	-1	-0.913	-0.949	3.694	-3.897	-3.068	0.016	-0.253	-0.593	-0.001
18	B	18	ILE	0	-0.008	0.004	2.330	-1.957	-1.119	1.488	-0.556	-1.769	-0.001
19	B	19	ILE	0	-0.001	-0.005	4.760	-0.106	-0.067	-0.001	-0.007	-0.031	0.000
20	B	20	GLU	-1	-0.786	-0.886	7.103	-0.230	-0.230	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.817	-0.870	4.844	0.763	0.772	-0.001	-0.004	-0.004	0.000
22	B	22	PHE	0	-0.059	-0.035	7.666	0.070	0.070	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.018	-0.004	10.755	0.013	0.013	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.832	0.912	9.464	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	25	ASN	0	0.011	0.005	9.313	0.039	0.039	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.822	0.899	4.144	0.828	0.962	-0.001	-0.007	-0.125	0.000
27	B	27	SER	0	-0.022	-0.018	6.249	0.213	0.213	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.006	0.012	7.369	-0.161	-0.161	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.013	0.010	9.775	-0.160	-0.160	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.874	0.910	12.329	-0.365	-0.365	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.054	0.022	15.655	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	32	SER	0	0.096	0.039	16.481	0.014	0.014	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.846	-0.900	13.946	0.167	0.167	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.029	-0.015	10.714	0.018	0.018	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.924	-0.956	12.246	0.051	0.051	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.853	0.913	13.864	-0.150	-0.150	0.000	0.000	0.000	0.000
37	B	37	ARG	1	0.770	0.878	2.915	-0.050	0.385	0.030	-0.158	-0.307	0.000
38	B	38	MET	0	0.030	0.011	9.279	-0.085	-0.085	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.797	-0.882	11.275	-0.046	-0.046	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.939	0.973	10.036	0.192	0.192	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.006	-0.002	5.811	-0.044	-0.044	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.012	0.004	9.813	0.048	0.048	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.813	0.886	13.287	0.039	0.039	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.028	0.033	7.992	0.067	0.067	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.048	0.024	10.770	0.073	0.073	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.794	-0.864	12.128	0.075	0.075	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.896	-0.935	12.620	-0.020	-0.020	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.028	-0.010	9.747	0.029	0.029	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.059	-0.050	12.712	0.039	0.039	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.031	-0.012	14.826	0.003	0.003	0.000	0.000	0.000	0.000
51	B	51	HIS	0	0.026	0.017	17.885	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.020	0.003	19.694	-0.010	-0.010	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.796	0.892	21.235	-0.068	-0.068	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.843	0.905	18.464	-0.040	-0.040	0.000	0.000	0.000	0.000
55	B	55	SER	0	0.001	-0.018	16.356	0.009	0.009	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.001	0.006	17.325	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	VAL	0	-0.045	-0.031	16.492	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	ILE	0	-0.016	0.001	12.535	0.002	0.002	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.003	-0.011	14.777	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	60	HIS	0	-0.031	0.003	19.194	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.075	0.072	19.672	0.000	0.000	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.864	0.918	21.615	-0.055	-0.055	0.000	0.000	0.000	0.000
63	B	63	PRO	0	0.050	0.006	23.237	0.003	0.003	0.000	0.000	0.000	0.000
64	B	64	GLY	0	-0.009	0.002	23.570	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.051	-0.033	19.798	0.002	0.002	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.866	-0.927	18.538	0.059	0.059	0.000	0.000	0.000	0.000
67	B	67	THR	0	0.017	0.001	16.465	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	68	PRO	0	0.010	-0.001	11.010	0.010	0.010	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.839	-0.929	13.012	0.111	0.111	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.035	-0.001	14.852	0.017	0.017	0.000	0.000	0.000	0.000
71	B	71	ILE	0	0.007	0.003	12.863	0.006	0.006	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.006	0.006	10.836	0.023	0.023	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.887	0.957	13.604	-0.062	-0.062	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.852	-0.918	17.108	0.089	0.089	0.000	0.000	0.000	0.000
75	B	75	VAL	0	-0.036	-0.023	13.063	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.884	0.955	15.000	-0.147	-0.147	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.899	-0.965	16.388	0.074	0.074	0.000	0.000	0.000	0.000
78	B	78	TRP	0	0.029	0.018	19.146	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	79	ARG	1	0.842	0.914	15.301	-0.220	-0.220	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.012	0.003	19.364	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.038	-0.019	21.057	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	82	ASN	0	-0.086	-0.049	22.495	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	83	GLY	0	-0.008	0.005	23.498	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.030	-0.006	18.906	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	PRO	0	-0.011	0.001	16.132	0.008	0.008	0.000	0.000	0.000	0.000
86	B	86	GLY	0	0.056	0.019	14.818	0.017	0.017	0.000	0.000	0.000	0.000
87	B	87	PHE	0	-0.007	-0.015	9.353	0.007	0.007	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.897	0.956	7.451	-0.266	-0.266	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.040	0.008	10.400	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.012	0.017	10.391	-0.035	-0.035	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)