FMO DATABASE

FMODB ID: Q192Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-475626.635146
FMO2-HF: Nuclear repulsion	442845.382572
FMO2-HF: Total energy	-32781.252574
FMO2-MP2: Total energy	-32874.921458

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.
-6.219	-3.142	0.216	-1.203	-2.089	0.002

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 : -0.033 / q_NPA : -0.026

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	62	LEU	0	0.054	0.036	3.501	-2.025	0.038	0.031	-0.892	-1.201	0.003
4	A	63	ALA	0	0.034	0.015	2.854	-1.794	-0.999	0.186	-0.266	-0.715	-0.001
5	A	64	ARG	1	0.732	0.858	4.495	1.340	1.559	-0.001	-0.045	-0.173	0.000
6	A	65	GLU	-1	-0.835	-0.926	6.311	0.997	0.997	0.000	0.000	0.000	0.000
7	A	66	GLU	-1	-0.975	-0.975	7.679	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.897	0.944	8.456	2.265	2.265	0.000	0.000	0.000	0.000
9	A	68	GLU	-1	-0.817	-0.901	9.553	-1.146	-1.146	0.000	0.000	0.000	0.000
10	A	69	ALA	0	0.010	0.006	12.030	0.121	0.121	0.000	0.000	0.000	0.000
11	A	70	GLU	-1	-0.942	-0.969	12.550	-0.720	-0.720	0.000	0.000	0.000	0.000
12	A	71	LEU	0	-0.042	-0.020	14.459	0.059	0.059	0.000	0.000	0.000	0.000
13	A	72	ALA	0	0.023	0.002	16.116	0.062	0.062	0.000	0.000	0.000	0.000
14	A	73	ASP	-1	-0.824	-0.905	17.781	-0.191	-0.191	0.000	0.000	0.000	0.000
15	A	74	ASP	-1	-0.920	-0.962	19.184	-0.377	-0.377	0.000	0.000	0.000	0.000
16	A	75	MET	0	-0.059	-0.022	18.715	0.035	0.035	0.000	0.000	0.000	0.000
17	A	76	GLU	-1	-0.855	-0.912	22.066	-0.143	-0.143	0.000	0.000	0.000	0.000
18	A	77	LYS	1	0.782	0.880	22.174	0.331	0.331	0.000	0.000	0.000	0.000
19	A	78	GLY	0	-0.034	-0.003	25.741	0.015	0.015	0.000	0.000	0.000	0.000
20	A	79	ILE	0	-0.062	-0.025	25.891	0.008	0.008	0.000	0.000	0.000	0.000
21	A	80	PRO	0	0.028	0.014	28.791	0.016	0.016	0.000	0.000	0.000	0.000
22	A	81	GLN	0	0.043	-0.009	30.996	0.005	0.005	0.000	0.000	0.000	0.000
23	A	82	HIS	0	0.032	0.012	33.543	0.004	0.004	0.000	0.000	0.000	0.000
24	A	83	LEU	0	0.015	0.025	31.707	0.005	0.005	0.000	0.000	0.000	0.000
25	A	84	PHE	0	0.026	0.010	29.334	0.005	0.005	0.000	0.000	0.000	0.000
26	A	85	GLU	-1	-0.722	-0.843	35.601	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	86	SER	0	-0.016	-0.028	38.742	0.006	0.006	0.000	0.000	0.000	0.000
28	A	87	LEU	0	0.033	0.030	34.942	0.005	0.005	0.000	0.000	0.000	0.000
29	A	88	CYS	0	-0.015	-0.017	37.931	0.006	0.006	0.000	0.000	0.000	0.000
30	A	89	ILE	0	-0.061	-0.035	40.581	0.008	0.008	0.000	0.000	0.000	0.000
31	A	90	ASP	-1	-0.916	-0.947	42.015	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	91	HIS	0	-0.093	-0.050	40.036	0.002	0.002	0.000	0.000	0.000	0.000
33	A	92	LEU	0	-0.019	-0.019	40.308	0.005	0.005	0.000	0.000	0.000	0.000
34	A	93	GLN	0	0.003	0.005	44.543	0.009	0.009	0.000	0.000	0.000	0.000
35	A	94	ARG	1	0.854	0.916	46.013	0.074	0.074	0.000	0.000	0.000	0.000
36	A	95	HIS	0	-0.026	-0.001	44.024	0.002	0.002	0.000	0.000	0.000	0.000
37	A	96	GLY	0	0.024	0.022	48.333	0.003	0.003	0.000	0.000	0.000	0.000
38	A	97	ALA	0	0.008	0.015	45.344	0.003	0.003	0.000	0.000	0.000	0.000
39	A	98	SER	0	-0.006	-0.011	47.033	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	99	LYS	1	0.935	0.981	44.514	0.074	0.074	0.000	0.000	0.000	0.000
41	A	100	LYS	1	0.932	0.964	46.528	0.038	0.038	0.000	0.000	0.000	0.000
42	A	101	SER	0	-0.067	-0.036	46.699	0.001	0.001	0.000	0.000	0.000	0.000
43	A	102	ILE	0	0.027	0.025	41.401	0.001	0.001	0.000	0.000	0.000	0.000
44	A	103	THR	0	0.006	-0.032	42.277	0.000	0.000	0.000	0.000	0.000	0.000
45	A	104	ARG	1	0.763	0.879	43.204	0.033	0.033	0.000	0.000	0.000	0.000
46	A	105	ALA	0	0.017	0.006	39.995	0.002	0.002	0.000	0.000	0.000	0.000
47	A	106	PHE	0	0.047	-0.001	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	107	ASP	-1	-0.923	-0.940	38.711	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	108	ASP	-1	-0.879	-0.929	41.340	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	109	ASP	-1	-0.956	-0.969	39.798	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	110	VAL	0	0.039	0.019	36.596	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	111	GLU	-1	-0.834	-0.887	35.157	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	112	PHE	0	-0.058	-0.036	34.911	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	113	GLN	0	-0.040	-0.034	34.560	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	114	GLU	-1	-0.917	-0.953	31.556	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	115	ARG	1	0.759	0.831	29.950	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	116	MET	0	-0.033	-0.012	30.224	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	117	ALA	0	-0.020	-0.014	28.299	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	118	GLU	-1	-0.828	-0.881	25.853	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	119	HIS	0	-0.010	-0.006	25.177	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	120	ILE	0	-0.030	-0.014	25.742	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	121	ARG	1	0.782	0.870	17.868	0.174	0.174	0.000	0.000	0.000	0.000
63	A	122	TYR	0	0.007	0.011	20.747	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	123	MET	0	-0.072	-0.035	21.086	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	124	VAL	0	-0.006	0.002	20.253	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	125	GLU	-1	-0.791	-0.905	17.133	-0.236	-0.236	0.000	0.000	0.000	0.000
67	A	126	THR	0	-0.069	-0.031	16.450	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	127	ILE	0	-0.043	-0.025	17.346	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	128	ALA	0	0.027	0.020	15.424	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	129	HIS	0	-0.072	-0.046	10.404	-0.114	-0.114	0.000	0.000	0.000	0.000
71	A	130	HIS	0	-0.030	-0.029	12.976	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	131	GLN	0	-0.071	-0.037	15.238	0.079	0.079	0.000	0.000	0.000	0.000
73	A	132	VAL	0	0.008	0.000	8.934	-0.170	-0.170	0.000	0.000	0.000	0.000
74	A	133	ASP	-1	-0.814	-0.890	10.429	-1.385	-1.385	0.000	0.000	0.000	0.000
75	A	134	ILE	0	-0.013	-0.001	12.042	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	135	ASP	-1	-0.880	-0.918	11.033	-1.494	-1.494	0.000	0.000	0.000	0.000
77	A	136	SER	0	-0.123	-0.069	8.314	-0.545	-0.545	0.000	0.000	0.000	0.000
78	A	137	GLU	-1	-1.060	-1.017	9.636	-0.738	-0.738	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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