FMO DATABASE

FMODB ID: 3Q35L

Calculation Name: 3V69-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V69

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CWU5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	118
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1049937.534521
FMO2-HF: Nuclear repulsion	1000906.709712
FMO2-HF: Total energy	-49030.824809
FMO2-MP2: Total energy	-49172.03175

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:1:ACE )

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

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.
26.335	-4.938	27.128	10.507	-6.361	-0.03

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.064

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	3	SER	0	-0.047	-0.023	3.024	4.826	1.640	-0.098	4.132	-0.848	0.001
4	A	4	LEU	0	-0.006	-0.029	3.289	-0.175	0.099	0.038	-0.112	-0.200	-0.001
5	A	5	LYS	1	1.008	1.042	6.300	-0.249	-0.249	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.892	0.939	5.411	-1.048	-1.048	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.007	-0.001	8.506	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.004	0.000	10.746	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.011	-0.039	10.429	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.074	-0.042	13.741	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.055	-0.025	11.927	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.005	0.004	9.417	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.047	0.035	6.580	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.877	-0.953	3.544	1.707	2.103	0.008	-0.163	-0.241	-0.001
15	A	15	HIS	1	0.729	0.917	1.912	9.794	-0.597	10.154	2.950	-2.714	-0.002
16	A	16	LYS	1	0.971	1.036	2.333	12.535	-5.960	17.022	3.806	-2.332	-0.027
17	A	17	GLN	0	0.033	-0.002	4.757	-0.380	-0.297	0.000	-0.014	-0.068	0.000
18	A	18	GLY	0	-0.037	-0.019	6.875	0.206	0.206	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.053	0.014	8.441	-0.168	-0.168	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.002	0.024	8.480	0.062	0.062	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.022	-0.033	5.538	-0.329	-0.329	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.904	-0.946	6.624	0.138	0.138	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.019	0.012	7.652	0.113	0.113	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.036	-0.005	6.138	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.039	-0.018	10.224	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.908	-0.958	13.827	0.100	0.100	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.036	0.001	14.028	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.957	0.959	16.884	-0.097	-0.097	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.028	0.022	16.868	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.013	0.005	17.903	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.968	0.968	20.962	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.014	0.002	17.854	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.014	-0.001	14.108	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.056	0.025	19.208	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.063	0.027	15.544	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.826	-0.916	16.016	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.151	-0.057	16.148	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.051	-0.039	10.911	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.952	-0.960	12.421	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.920	-0.966	14.556	-0.245	-0.245	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.029	0.006	10.683	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.897	0.946	13.712	0.161	0.161	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.946	0.989	11.460	0.466	0.466	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.025	-0.003	13.631	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.056	-0.048	13.290	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.028	0.023	14.919	0.034	0.034	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.825	-0.917	15.241	-0.126	-0.126	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.056	0.008	13.672	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.956	0.983	15.138	0.071	0.071	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.035	0.016	18.066	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.045	0.005	11.932	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.858	-0.945	15.932	0.074	0.074	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.048	-0.005	17.812	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.058	-0.034	18.097	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.026	-0.025	14.669	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.067	0.041	18.280	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.997	0.991	17.573	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.933	-0.962	14.389	0.148	0.148	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.018	-0.034	14.418	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.961	-0.975	15.471	0.058	0.058	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.021	0.015	18.285	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.021	-0.007	13.421	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.029	0.018	16.484	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.011	0.006	18.462	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.021	0.008	18.826	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.688	-0.813	14.060	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.066	-0.040	18.869	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.072	-0.021	22.110	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.026	-0.021	19.438	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.815	0.912	21.037	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.007	-0.005	17.227	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.026	0.023	12.160	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.012	-0.022	12.595	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.023	0.015	4.377	-0.069	-0.045	0.000	-0.019	-0.005	0.000
75	A	75	VAL	0	0.017	0.006	8.814	-0.122	-0.122	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.040	-0.018	4.263	-0.841	-0.819	0.004	-0.073	0.047	0.000
77	A	77	VAL	0	0.052	0.020	6.574	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.048	-0.030	6.032	0.159	0.159	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.028	0.024	9.555	0.064	0.064	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.015	-0.015	13.220	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.924	-0.952	16.256	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.876	0.965	8.934	0.601	0.601	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.915	0.955	14.203	0.252	0.252	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.021	0.014	10.982	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.907	-0.977	8.571	-1.006	-1.006	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.034	0.023	9.845	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.045	-0.038	8.252	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.026	0.017	11.134	0.061	0.061	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.021	0.007	8.766	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.078	0.010	14.727	0.030	0.030	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.041	0.016	18.297	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.042	0.019	20.902	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.050	-0.036	22.022	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.053	0.037	21.489	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.839	0.914	16.712	0.175	0.175	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.934	0.976	20.046	0.084	0.084	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.832	-0.911	22.752	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.007	-0.011	18.748	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.912	-0.957	19.690	-0.149	-0.149	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.937	0.983	20.645	0.078	0.078	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.030	0.017	22.948	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.020	0.008	16.772	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.031	-0.019	20.768	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.910	-0.962	22.436	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.060	-0.024	20.612	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.035	0.004	20.354	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.042	-0.020	22.210	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.029	0.013	25.715	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.029	-0.015	22.705	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.893	0.951	21.885	0.083	0.083	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.003	0.003	25.237	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.946	0.979	27.147	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.022	-0.012	23.130	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.025	-0.023	26.756	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.932	-0.949	29.509	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.080	-0.052	27.992	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-1.029	-0.991	29.188	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	118	NME	0	-0.018	-0.005	30.982	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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