FMO DATABASE

FMODB ID: M3Y6Z

Calculation Name: 1UV7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UV7

Chain ID: A

ChEMBL ID:

UniProt ID: P41851

Base Structure: X-ray

Registration Date: 2023-06-20

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-545798.060281
FMO2-HF: Nuclear repulsion	513905.028051
FMO2-HF: Total energy	-31893.032229
FMO2-MP2: Total energy	-31987.007727

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:86:GLN)

Summations of interaction energy for fragment #1(A:86: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.
-15	-11.218	2.116	-2.069	-3.829	0.017

Interaction energy analysis for fragmet #1(A:86:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.030

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	88	LEU	0	0.075	0.037	3.934	-1.463	-0.349	-0.006	-0.441	-0.666	0.002
4	A	89	ASN	0	0.070	0.015	6.384	-0.342	-0.342	0.000	0.000	0.000	0.000
5	A	90	GLN	0	0.005	0.014	3.573	0.516	0.924	0.005	-0.077	-0.337	0.000
6	A	91	VAL	0	0.011	0.018	3.389	-0.811	-0.367	0.017	-0.099	-0.362	0.000
7	A	92	ILE	0	0.029	0.028	5.588	-0.155	-0.155	0.000	0.000	0.000	0.000
8	A	93	THR	0	-0.027	-0.012	8.431	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	94	ASN	0	0.008	0.009	5.138	0.088	0.088	0.000	0.000	0.000	0.000
10	A	95	SER	0	0.022	0.004	8.864	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	96	THR	0	-0.001	-0.018	10.753	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	97	ARG	1	0.930	0.956	8.836	-0.300	-0.300	0.000	0.000	0.000	0.000
13	A	98	GLN	0	0.001	0.019	11.308	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	99	PHE	0	-0.029	-0.020	13.966	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	100	ASN	0	-0.036	-0.011	16.603	0.008	0.008	0.000	0.000	0.000	0.000
16	A	101	ILE	0	-0.019	0.002	16.474	0.002	0.002	0.000	0.000	0.000	0.000
17	A	102	GLU	-1	-0.847	-0.930	17.532	0.194	0.194	0.000	0.000	0.000	0.000
18	A	103	LEU	0	-0.056	-0.034	13.530	0.024	0.024	0.000	0.000	0.000	0.000
19	A	104	ILE	0	-0.009	0.015	17.693	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	105	ARG	1	0.930	0.961	17.984	-0.419	-0.419	0.000	0.000	0.000	0.000
21	A	106	VAL	0	0.020	0.010	12.581	0.028	0.028	0.000	0.000	0.000	0.000
22	A	107	GLN	0	0.017	0.010	15.660	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	108	PRO	0	0.033	0.005	11.875	0.050	0.050	0.000	0.000	0.000	0.000
24	A	109	ARG	1	0.861	0.910	13.155	-0.739	-0.739	0.000	0.000	0.000	0.000
25	A	110	GLY	0	0.036	0.036	11.191	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	111	GLU	-1	-0.870	-0.927	8.792	1.877	1.877	0.000	0.000	0.000	0.000
27	A	112	MET	0	0.008	0.004	9.850	0.087	0.087	0.000	0.000	0.000	0.000
28	A	113	MET	0	-0.035	0.003	10.428	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	114	GLN	0	0.019	0.029	13.685	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	115	VAL	0	-0.045	-0.035	14.271	0.023	0.023	0.000	0.000	0.000	0.000
31	A	116	TRP	0	0.014	0.002	17.264	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	117	ILE	0	0.010	-0.002	17.916	0.017	0.017	0.000	0.000	0.000	0.000
33	A	118	GLN	0	0.021	0.013	20.644	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	119	PRO	0	-0.043	-0.023	23.567	0.008	0.008	0.000	0.000	0.000	0.000
35	A	120	LEU	0	0.025	0.028	21.037	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	121	PRO	0	0.064	0.023	24.919	0.003	0.003	0.000	0.000	0.000	0.000
37	A	122	PHE	0	0.027	0.009	24.665	0.011	0.011	0.000	0.000	0.000	0.000
38	A	123	SER	0	0.046	0.021	24.407	0.018	0.018	0.000	0.000	0.000	0.000
39	A	124	GLN	0	0.000	0.011	20.174	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	125	LEU	0	0.019	0.007	19.662	0.017	0.017	0.000	0.000	0.000	0.000
41	A	126	VAL	0	0.009	0.002	19.505	0.038	0.038	0.000	0.000	0.000	0.000
42	A	127	SER	0	-0.028	-0.025	19.615	0.008	0.008	0.000	0.000	0.000	0.000
43	A	128	TRP	0	0.008	-0.007	12.435	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	129	ILE	0	0.007	-0.004	14.828	0.063	0.063	0.000	0.000	0.000	0.000
45	A	130	ALA	0	0.004	0.011	15.230	0.070	0.070	0.000	0.000	0.000	0.000
46	A	131	TYR	0	-0.010	-0.018	10.323	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	132	LEU	0	-0.020	-0.017	9.856	0.025	0.025	0.000	0.000	0.000	0.000
48	A	133	GLN	0	0.012	0.007	10.453	0.246	0.246	0.000	0.000	0.000	0.000
49	A	134	GLU	-1	-0.868	-0.920	11.695	0.059	0.059	0.000	0.000	0.000	0.000
50	A	135	ARG	1	0.772	0.866	10.181	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	136	GLN	0	-0.044	-0.014	5.870	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	137	GLY	0	0.033	0.028	6.331	1.265	1.265	0.000	0.000	0.000	0.000
53	A	138	VAL	0	-0.103	-0.048	7.364	0.305	0.305	0.000	0.000	0.000	0.000
54	A	139	SER	0	0.060	0.030	9.546	-0.413	-0.413	0.000	0.000	0.000	0.000
55	A	140	VAL	0	-0.023	-0.022	13.042	0.108	0.108	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.822	-0.894	15.505	0.736	0.736	0.000	0.000	0.000	0.000
57	A	142	ALA	0	-0.002	-0.005	17.264	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	143	ILE	0	-0.022	-0.015	19.601	0.038	0.038	0.000	0.000	0.000	0.000
59	A	144	ASP	-1	-0.810	-0.904	22.097	0.249	0.249	0.000	0.000	0.000	0.000
60	A	145	ILE	0	-0.025	-0.019	23.767	0.008	0.008	0.000	0.000	0.000	0.000
61	A	146	ASP	-1	-0.800	-0.862	27.440	0.186	0.186	0.000	0.000	0.000	0.000
62	A	147	ARG	1	0.942	0.946	30.040	-0.137	-0.137	0.000	0.000	0.000	0.000
63	A	148	GLY	0	0.028	0.027	31.576	0.005	0.005	0.000	0.000	0.000	0.000
64	A	149	LYS	1	0.813	0.877	31.324	-0.180	-0.180	0.000	0.000	0.000	0.000
65	A	150	VAL	0	0.009	-0.007	30.065	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	151	ASN	0	0.014	0.007	32.820	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	152	GLY	0	0.028	0.035	32.442	0.003	0.003	0.000	0.000	0.000	0.000
68	A	153	VAL	0	-0.071	-0.033	28.201	0.002	0.002	0.000	0.000	0.000	0.000
69	A	154	VAL	0	-0.015	-0.011	26.037	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	155	GLU	-1	-0.783	-0.879	26.885	0.197	0.197	0.000	0.000	0.000	0.000
71	A	156	VAL	0	0.002	-0.004	21.305	0.002	0.002	0.000	0.000	0.000	0.000
72	A	157	LYS	1	0.818	0.910	23.909	-0.210	-0.210	0.000	0.000	0.000	0.000
73	A	158	ARG	1	0.810	0.898	22.019	-0.347	-0.347	0.000	0.000	0.000	0.000
74	A	159	LEU	0	0.028	0.016	16.982	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	160	GLN	0	-0.030	-0.028	16.648	0.042	0.042	0.000	0.000	0.000	0.000
76	A	161	LEU	0	0.028	0.020	12.101	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	162	LYS	1	0.820	0.886	10.897	-0.772	-0.772	0.000	0.000	0.000	0.000
78	A	163	ARG	1	0.882	0.939	2.663	-14.922	-13.106	2.100	-1.452	-2.464	0.015
79	A	164	GLY	0	0.037	0.041	7.269	0.660	0.660	0.000	0.000	0.000	0.000
80	A	165	GLY	0	-0.083	-0.047	6.949	-0.206	-0.206	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:GLN)