FMO DATABASE

FMODB ID: R5378

Calculation Name: 2UV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UV1

Chain ID: A

ChEMBL ID:

UniProt ID: P03702

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	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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-475322.295389
FMO2-HF: Nuclear repulsion	442541.34293
FMO2-HF: Total energy	-32780.952459
FMO2-MP2: Total energy	-32874.663849

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:60:GLN)

Summations of interaction energy for fragment #1(A:60:GLN)

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.
-8.227	-4.243	1.756	-2.182	-3.558	0.005

Interaction energy analysis for fragmet #1(A:60:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / 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	A	62	LEU	0	0.050	0.034	2.783	-4.099	-1.337	0.620	-1.394	-1.987	0.008
4	A	63	ALA	0	-0.002	0.005	2.440	-2.921	-1.971	1.135	-0.734	-1.352	-0.003
5	A	64	ARG	1	0.747	0.853	4.058	0.859	1.131	0.001	-0.054	-0.219	0.000
6	A	65	GLU	-1	-0.872	-0.957	5.945	1.840	1.840	0.000	0.000	0.000	0.000
7	A	66	GLU	-1	-0.974	-0.969	7.334	0.082	0.082	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.895	0.946	8.189	2.150	2.150	0.000	0.000	0.000	0.000
9	A	68	GLU	-1	-0.809	-0.897	9.880	-0.770	-0.770	0.000	0.000	0.000	0.000
10	A	69	ALA	0	0.005	0.003	11.743	0.069	0.069	0.000	0.000	0.000	0.000
11	A	70	GLU	-1	-0.920	-0.958	12.260	-0.561	-0.561	0.000	0.000	0.000	0.000
12	A	71	LEU	0	-0.044	-0.025	14.132	0.028	0.028	0.000	0.000	0.000	0.000
13	A	72	ALA	0	0.017	-0.016	15.883	0.040	0.040	0.000	0.000	0.000	0.000
14	A	73	ASP	-1	-0.809	-0.894	17.362	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	74	ASP	-1	-0.920	-0.963	18.975	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	75	MET	0	-0.086	-0.032	18.369	0.030	0.030	0.000	0.000	0.000	0.000
17	A	76	GLU	-1	-0.848	-0.909	21.842	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	77	LYS	1	0.800	0.901	22.079	0.249	0.249	0.000	0.000	0.000	0.000
19	A	78	GLY	0	-0.052	-0.012	25.463	0.012	0.012	0.000	0.000	0.000	0.000
20	A	79	ILE	0	-0.055	-0.026	25.701	0.004	0.004	0.000	0.000	0.000	0.000
21	A	80	PRO	0	0.031	0.020	28.432	0.017	0.017	0.000	0.000	0.000	0.000
22	A	81	GLN	0	0.043	-0.008	30.674	0.000	0.000	0.000	0.000	0.000	0.000
23	A	82	HIS	0	0.040	0.013	33.130	0.004	0.004	0.000	0.000	0.000	0.000
24	A	83	LEU	0	0.013	0.033	31.274	0.002	0.002	0.000	0.000	0.000	0.000
25	A	84	PHE	0	0.033	0.013	29.138	0.003	0.003	0.000	0.000	0.000	0.000
26	A	85	GLU	-1	-0.807	-0.887	35.263	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	86	SER	0	-0.026	-0.036	38.362	0.004	0.004	0.000	0.000	0.000	0.000
28	A	87	LEU	0	0.003	0.015	34.865	0.003	0.003	0.000	0.000	0.000	0.000
29	A	88	CYS	0	-0.014	-0.020	37.938	0.005	0.005	0.000	0.000	0.000	0.000
30	A	89	ILE	0	-0.019	-0.026	40.625	0.006	0.006	0.000	0.000	0.000	0.000
31	A	90	ASP	-1	-0.910	-0.948	41.868	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	91	HIS	0	-0.102	-0.047	40.266	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	92	LEU	0	-0.020	-0.013	40.687	0.004	0.004	0.000	0.000	0.000	0.000
34	A	93	GLN	0	0.007	0.006	44.674	0.008	0.008	0.000	0.000	0.000	0.000
35	A	94	ARG	1	0.841	0.919	46.625	0.055	0.055	0.000	0.000	0.000	0.000
36	A	95	HIS	0	-0.044	-0.031	44.495	0.001	0.001	0.000	0.000	0.000	0.000
37	A	96	GLY	0	0.008	0.017	48.315	0.003	0.003	0.000	0.000	0.000	0.000
38	A	97	ALA	0	0.002	0.023	45.878	0.004	0.004	0.000	0.000	0.000	0.000
39	A	98	SER	0	0.015	-0.001	47.839	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	99	LYS	1	0.975	0.988	44.855	0.049	0.049	0.000	0.000	0.000	0.000
41	A	100	LYS	1	0.960	0.971	46.531	0.019	0.019	0.000	0.000	0.000	0.000
42	A	101	SER	0	-0.074	-0.029	46.602	0.002	0.002	0.000	0.000	0.000	0.000
43	A	102	ILE	0	0.041	0.022	41.433	0.003	0.003	0.000	0.000	0.000	0.000
44	A	103	THR	0	0.022	-0.010	42.120	0.000	0.000	0.000	0.000	0.000	0.000
45	A	104	ARG	1	0.907	0.977	43.124	0.007	0.007	0.000	0.000	0.000	0.000
46	A	105	ALA	0	-0.022	-0.011	40.114	0.003	0.003	0.000	0.000	0.000	0.000
47	A	106	PHE	0	0.051	0.000	35.058	0.002	0.002	0.000	0.000	0.000	0.000
48	A	107	ASP	-1	-0.904	-0.934	38.523	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	108	ASP	-1	-0.972	-0.993	41.113	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	109	ASP	-1	-0.987	-0.981	39.588	0.015	0.015	0.000	0.000	0.000	0.000
51	A	110	VAL	0	0.032	0.012	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	111	GLU	-1	-0.849	-0.909	35.106	0.048	0.048	0.000	0.000	0.000	0.000
53	A	112	PHE	0	-0.047	-0.033	34.642	0.000	0.000	0.000	0.000	0.000	0.000
54	A	113	GLN	0	-0.021	-0.023	34.307	0.000	0.000	0.000	0.000	0.000	0.000
55	A	114	GLU	-1	-0.913	-0.954	31.315	0.033	0.033	0.000	0.000	0.000	0.000
56	A	115	ARG	1	0.769	0.856	29.800	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	116	MET	0	-0.044	-0.014	30.141	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	117	ALA	0	-0.031	-0.032	27.991	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	118	GLU	-1	-0.829	-0.886	25.769	0.053	0.053	0.000	0.000	0.000	0.000
60	A	119	HIS	0	0.015	0.006	24.897	0.005	0.005	0.000	0.000	0.000	0.000
61	A	120	ILE	0	-0.029	-0.005	25.489	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	121	ARG	1	0.802	0.873	17.360	0.041	0.041	0.000	0.000	0.000	0.000
63	A	122	TYR	0	0.015	0.017	20.823	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	123	MET	0	-0.103	-0.056	21.172	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	124	VAL	0	-0.001	0.002	20.074	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	125	GLU	-1	-0.813	-0.903	16.804	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	126	THR	0	-0.053	-0.018	16.446	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	127	ILE	0	-0.038	-0.025	17.490	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	128	ALA	0	0.014	0.017	15.159	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	129	HIS	0	-0.084	-0.049	11.053	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	130	HIS	0	-0.026	-0.032	13.034	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	131	GLN	0	-0.070	-0.030	15.239	0.031	0.031	0.000	0.000	0.000	0.000
73	A	132	VAL	0	0.016	0.000	8.814	-0.180	-0.180	0.000	0.000	0.000	0.000
74	A	133	ASP	-1	-0.816	-0.891	10.914	-1.290	-1.290	0.000	0.000	0.000	0.000
75	A	134	ILE	0	-0.036	-0.017	12.257	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	135	ASP	-1	-0.884	-0.915	11.320	-1.437	-1.437	0.000	0.000	0.000	0.000
77	A	136	SER	0	-0.139	-0.073	8.217	-0.477	-0.477	0.000	0.000	0.000	0.000
78	A	137	GLU	-1	-1.046	-1.005	9.792	-0.891	-0.891	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:GLN)