FMO DATABASE

FMODB ID: G6671

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	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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-649652.160572
FMO2-HF: Nuclear repulsion	613927.615545
FMO2-HF: Total energy	-35724.545027
FMO2-MP2: Total energy	-35829.956816

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.
-15.533	-11.2	17.885	-6.915	-15.303	-0.047

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 : -0.052 / q_NPA : -0.017

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

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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	-0.027	-0.028	2.471	-3.254	-0.915	1.483	-1.614	-2.208	-0.013
4	B	4	LYS	1	0.886	0.957	3.892	-2.861	-2.222	0.037	-0.161	-0.515	0.001
5	B	5	ASN	0	-0.011	-0.011	6.522	-0.070	-0.070	0.000	0.000	0.000	0.000
6	B	6	ASN	0	-0.021	-0.012	10.177	-0.055	-0.055	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.041	0.013	9.353	0.158	0.158	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.000	-0.004	9.633	0.144	0.144	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.876	-0.935	8.479	0.283	0.283	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.076	-0.043	2.977	-1.585	-0.431	0.522	-0.348	-1.328	0.002
11	B	11	THR	0	-0.020	-0.008	5.593	-0.669	-0.669	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.888	-0.963	6.629	0.408	0.408	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.043	0.006	5.367	0.277	0.277	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.812	-0.898	2.160	0.498	-1.922	7.729	-2.043	-3.266	-0.003
15	B	15	PHE	0	0.022	-0.008	3.145	3.266	2.793	3.463	-0.470	-2.521	-0.015
16	B	16	LEU	0	0.016	0.011	5.286	-0.489	-0.450	-0.001	-0.007	-0.031	0.000
17	B	17	GLU	-1	-0.941	-0.972	2.443	-10.364	-8.678	2.711	-1.492	-2.905	-0.020
18	B	18	ILE	0	-0.046	-0.017	2.313	-2.094	-1.102	1.942	-0.713	-2.221	0.001
19	B	19	ILE	0	0.001	0.001	4.507	-0.288	-0.216	-0.001	-0.016	-0.055	0.000
20	B	20	GLU	-1	-0.885	-0.962	7.669	-0.959	-0.959	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.832	-0.904	4.461	-0.604	-0.565	-0.001	-0.011	-0.026	0.000
22	B	22	PHE	0	-0.082	-0.043	7.992	0.101	0.101	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.011	-0.001	11.178	0.039	0.039	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.916	0.963	10.001	0.265	0.265	0.000	0.000	0.000	0.000
25	B	25	ASN	0	-0.026	-0.026	10.023	0.026	0.026	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.937	0.971	4.505	1.745	1.836	-0.001	-0.001	-0.089	0.000
27	B	27	SER	0	0.020	0.021	6.549	0.301	0.301	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.014	0.013	7.552	0.047	0.047	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.006	0.017	9.731	-0.072	-0.072	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.947	0.961	12.343	-0.203	-0.203	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.042	0.021	15.732	0.004	0.004	0.000	0.000	0.000	0.000
32	B	32	SER	0	0.083	0.035	16.796	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.931	-0.965	13.900	0.229	0.229	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.043	-0.025	10.908	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.900	-0.946	12.452	-0.020	-0.020	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.975	1.000	13.621	-0.103	-0.103	0.000	0.000	0.000	0.000
37	B	37	ARG	1	0.733	0.853	3.425	0.740	0.915	0.002	-0.039	-0.138	0.000
38	B	38	MET	0	0.029	0.012	9.883	-0.098	-0.098	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.879	-0.937	11.561	-0.051	-0.051	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.850	0.921	9.040	0.169	0.169	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.010	-0.002	5.950	-0.037	-0.037	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.024	0.021	9.881	0.047	0.047	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.946	0.965	13.032	0.073	0.073	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.052	0.055	7.231	0.051	0.051	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.052	0.025	10.614	0.074	0.074	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.841	-0.937	11.683	0.031	0.031	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.977	-0.966	13.502	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.039	-0.016	9.618	0.028	0.028	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.055	-0.058	12.472	0.025	0.025	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.050	-0.017	14.581	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	51	HIS	0	0.000	-0.008	17.363	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.030	0.011	19.151	-0.010	-0.010	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.784	0.885	20.985	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.941	0.979	18.310	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	55	SER	0	0.016	0.012	16.217	0.005	0.005	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.006	0.000	17.232	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	57	VAL	0	-0.058	-0.026	16.391	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.016	0.010	12.221	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	59	PHE	0	-0.006	-0.014	14.983	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	60	HIS	0	-0.067	-0.019	18.864	0.002	0.002	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.073	0.066	19.105	0.008	0.008	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.917	0.950	21.157	0.012	0.012	0.000	0.000	0.000	0.000
63	B	63	PRO	0	0.054	0.004	22.966	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	64	GLY	0	-0.002	0.012	23.358	0.003	0.003	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.078	-0.045	19.299	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.866	-0.943	18.334	-0.046	-0.046	0.000	0.000	0.000	0.000
67	B	67	THR	0	-0.001	0.004	16.278	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	68	PRO	0	0.040	0.004	11.004	0.022	0.022	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.857	-0.936	12.296	-0.191	-0.191	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.038	-0.001	13.782	0.034	0.034	0.000	0.000	0.000	0.000
71	B	71	ILE	0	0.017	0.010	12.892	0.023	0.023	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.011	0.008	10.042	0.050	0.050	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.931	0.977	12.892	0.061	0.061	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.819	-0.895	16.178	0.032	0.032	0.000	0.000	0.000	0.000
75	B	75	VAL	0	-0.040	-0.023	12.554	0.008	0.008	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.910	0.951	14.287	-0.044	-0.044	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.947	-0.980	15.680	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	TRP	0	0.035	0.022	18.561	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	79	ARG	1	0.870	0.933	14.695	-0.173	-0.173	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.020	0.003	18.855	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.030	-0.015	20.659	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	82	ASN	0	-0.086	-0.051	22.168	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	83	GLY	0	-0.010	0.010	23.303	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.043	-0.020	18.587	0.004	0.004	0.000	0.000	0.000	0.000
85	B	85	PRO	0	-0.002	0.002	16.016	0.003	0.003	0.000	0.000	0.000	0.000
86	B	86	GLY	0	0.044	0.020	14.665	0.013	0.013	0.000	0.000	0.000	0.000
87	B	87	PHE	0	-0.005	-0.008	8.789	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.941	0.977	8.452	-0.384	-0.384	0.000	0.000	0.000	0.000
89	B	89	ALA	0	-0.023	-0.029	10.547	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.020	0.021	10.770	-0.007	-0.007	0.000	0.000	0.000	0.000

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