FMO DATABASE

FMODB ID: MNVGZ

Calculation Name: 3I3U-C-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3I3U

Chain ID: C

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: F9UPN6

Base Structure: X-ray

Registration Date: 2023-09-21

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-639881.156774
FMO2-HF: Nuclear repulsion	603716.794758
FMO2-HF: Total energy	-36164.362016
FMO2-MP2: Total energy	-36271.043089

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(C:2:ASN)

Summations of interaction energy for fragment #1(C:2:ASN)

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.
-26.419	-20.804	0.743	-2.494	-3.863	0.016

Interaction energy analysis for fragmet #1(C:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.025

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	C	4	LYS	1	0.956	0.970	3.819	-8.535	-7.295	-0.003	-0.465	-0.772	0.000
4	C	5	LYS	1	0.931	0.974	2.904	-17.440	-13.727	0.692	-1.847	-2.557	0.017
5	C	6	ILE	0	0.066	0.034	3.238	-0.533	0.129	0.054	-0.182	-0.534	-0.001
6	C	7	GLU	-1	-0.880	-0.899	5.540	0.097	0.097	0.000	0.000	0.000	0.000
7	C	8	LEU	0	-0.037	-0.026	7.750	0.184	0.184	0.000	0.000	0.000	0.000
8	C	9	LEU	0	-0.025	-0.030	6.295	-0.028	-0.028	0.000	0.000	0.000	0.000
9	C	10	THR	0	-0.006	-0.021	8.882	-0.065	-0.065	0.000	0.000	0.000	0.000
10	C	11	THR	0	0.029	0.011	11.182	0.074	0.074	0.000	0.000	0.000	0.000
11	C	12	TYR	0	-0.042	-0.008	12.818	0.050	0.050	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.008	-0.023	11.816	0.015	0.015	0.000	0.000	0.000	0.000
13	C	14	SER	0	-0.089	-0.017	15.171	0.018	0.018	0.000	0.000	0.000	0.000
14	C	15	LEU	0	0.015	0.010	17.235	0.041	0.041	0.000	0.000	0.000	0.000
15	C	16	TYR	0	-0.027	-0.002	17.680	0.057	0.057	0.000	0.000	0.000	0.000
16	C	17	ILE	0	-0.002	0.008	20.868	-0.052	-0.052	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.785	-0.889	23.383	-0.308	-0.308	0.000	0.000	0.000	0.000
18	C	19	HIS	0	-0.022	-0.025	24.298	0.041	0.041	0.000	0.000	0.000	0.000
19	C	20	HIS	0	-0.022	-0.018	26.722	0.032	0.032	0.000	0.000	0.000	0.000
20	C	21	THR	0	0.001	-0.024	26.575	0.007	0.007	0.000	0.000	0.000	0.000
21	C	22	VAL	0	0.014	0.024	28.245	0.014	0.014	0.000	0.000	0.000	0.000
22	C	23	LEU	0	0.000	-0.020	30.593	0.013	0.013	0.000	0.000	0.000	0.000
23	C	24	ALA	0	-0.019	0.018	31.315	0.007	0.007	0.000	0.000	0.000	0.000
24	C	25	ASP	-1	-0.828	-0.918	32.597	-0.156	-0.156	0.000	0.000	0.000	0.000
25	C	26	MET	0	-0.070	-0.022	34.251	0.010	0.010	0.000	0.000	0.000	0.000
26	C	27	GLN	0	-0.099	-0.049	35.975	0.010	0.010	0.000	0.000	0.000	0.000
27	C	28	ASN	0	-0.076	-0.047	35.037	-0.008	-0.008	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.003	0.003	37.968	0.004	0.004	0.000	0.000	0.000	0.000
29	C	30	THR	0	-0.036	-0.021	38.834	0.013	0.013	0.000	0.000	0.000	0.000
30	C	31	GLY	0	0.062	0.048	36.756	-0.008	-0.008	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.876	0.937	29.626	0.214	0.214	0.000	0.000	0.000	0.000
32	C	33	TYR	0	-0.019	-0.024	27.538	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	34	VAL	0	-0.007	0.002	33.160	0.005	0.005	0.000	0.000	0.000	0.000
34	C	35	VAL	0	0.000	-0.010	31.993	0.008	0.008	0.000	0.000	0.000	0.000
35	C	36	LEU	0	0.003	-0.004	32.553	0.008	0.008	0.000	0.000	0.000	0.000
36	C	37	ASP	-1	-0.863	-0.937	32.732	0.020	0.020	0.000	0.000	0.000	0.000
37	C	38	VAL	0	0.051	0.017	30.454	0.006	0.006	0.000	0.000	0.000	0.000
38	C	39	ARG	1	0.892	0.961	33.236	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	40	ASN	0	-0.006	-0.009	34.473	-0.013	-0.013	0.000	0.000	0.000	0.000
40	C	49	GLN	0	-0.003	-0.013	36.661	0.000	0.000	0.000	0.000	0.000	0.000
41	C	50	ILE	0	0.012	0.007	32.279	-0.008	-0.008	0.000	0.000	0.000	0.000
42	C	51	LYS	1	0.950	0.962	36.856	0.058	0.058	0.000	0.000	0.000	0.000
43	C	52	GLY	0	0.043	0.021	38.295	-0.009	-0.009	0.000	0.000	0.000	0.000
44	C	53	ALA	0	-0.023	0.004	36.051	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	54	ILE	0	0.007	0.007	37.450	0.007	0.007	0.000	0.000	0.000	0.000
46	C	55	ALA	0	-0.020	-0.004	37.771	0.005	0.005	0.000	0.000	0.000	0.000
47	C	56	MET	0	-0.013	-0.026	36.627	0.000	0.000	0.000	0.000	0.000	0.000
48	C	57	PRO	0	0.027	0.032	36.135	0.003	0.003	0.000	0.000	0.000	0.000
49	C	58	ALA	0	0.082	0.036	32.393	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	59	LYS	1	0.833	0.925	34.327	-0.100	-0.100	0.000	0.000	0.000	0.000
51	C	60	ASP	-1	-0.862	-0.946	36.738	0.071	0.071	0.000	0.000	0.000	0.000
52	C	61	LEU	0	-0.003	0.012	32.050	-0.005	-0.005	0.000	0.000	0.000	0.000
53	C	62	ALA	0	-0.007	-0.013	34.713	-0.006	-0.006	0.000	0.000	0.000	0.000
54	C	63	THR	0	-0.056	-0.027	36.268	0.002	0.002	0.000	0.000	0.000	0.000
55	C	64	ARG	1	0.813	0.918	39.215	-0.026	-0.026	0.000	0.000	0.000	0.000
56	C	65	ILE	0	0.003	0.012	34.031	-0.009	-0.009	0.000	0.000	0.000	0.000
57	C	66	GLY	0	-0.004	-0.010	37.795	-0.006	-0.006	0.000	0.000	0.000	0.000
58	C	67	GLU	-1	-0.894	-0.952	40.718	0.006	0.006	0.000	0.000	0.000	0.000
59	C	68	LEU	0	-0.057	-0.023	34.503	-0.007	-0.007	0.000	0.000	0.000	0.000
60	C	69	ASP	-1	-0.773	-0.909	37.976	-0.069	-0.069	0.000	0.000	0.000	0.000
61	C	70	PRO	0	-0.054	-0.035	35.207	-0.009	-0.009	0.000	0.000	0.000	0.000
62	C	71	ALA	0	-0.030	0.000	34.632	-0.009	-0.009	0.000	0.000	0.000	0.000
63	C	72	LYS	1	0.832	0.928	34.800	0.085	0.085	0.000	0.000	0.000	0.000
64	C	73	THR	0	-0.003	0.009	28.376	0.003	0.003	0.000	0.000	0.000	0.000
65	C	74	TYR	0	0.022	0.021	30.353	0.003	0.003	0.000	0.000	0.000	0.000
66	C	75	VAL	0	0.009	0.008	27.588	-0.009	-0.009	0.000	0.000	0.000	0.000
67	C	76	VAL	0	0.013	0.025	26.758	0.010	0.010	0.000	0.000	0.000	0.000
68	C	77	TYR	0	-0.015	-0.021	27.898	-0.008	-0.008	0.000	0.000	0.000	0.000
69	C	78	ASP	-1	-0.765	-0.912	27.429	0.098	0.098	0.000	0.000	0.000	0.000
70	C	79	TRP	0	-0.016	0.026	18.901	0.033	0.033	0.000	0.000	0.000	0.000
71	C	80	THR	0	-0.070	-0.040	24.769	0.010	0.010	0.000	0.000	0.000	0.000
72	C	81	GLY	0	-0.002	-0.006	26.886	-0.007	-0.007	0.000	0.000	0.000	0.000
73	C	82	GLY	0	0.017	0.022	27.339	0.026	0.026	0.000	0.000	0.000	0.000
74	C	83	THR	0	-0.013	-0.009	22.684	0.009	0.009	0.000	0.000	0.000	0.000
75	C	84	THR	0	-0.005	-0.013	23.325	0.031	0.031	0.000	0.000	0.000	0.000
76	C	85	LEU	0	-0.012	0.016	25.774	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	86	GLY	0	0.043	0.013	26.951	-0.010	-0.010	0.000	0.000	0.000	0.000
78	C	87	LYS	1	0.863	0.931	20.103	-0.156	-0.156	0.000	0.000	0.000	0.000
79	C	88	THR	0	-0.030	-0.016	25.008	0.000	0.000	0.000	0.000	0.000	0.000
80	C	89	ALA	0	0.009	0.000	27.512	-0.008	-0.008	0.000	0.000	0.000	0.000
81	C	90	LEU	0	0.030	0.023	22.398	-0.008	-0.008	0.000	0.000	0.000	0.000
82	C	91	LEU	0	-0.005	-0.005	23.778	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	92	VAL	0	-0.024	-0.007	26.217	-0.004	-0.004	0.000	0.000	0.000	0.000
84	C	93	LEU	0	-0.001	-0.009	28.726	-0.008	-0.008	0.000	0.000	0.000	0.000
85	C	94	LEU	0	0.012	0.000	23.185	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	95	SER	0	-0.067	-0.026	27.273	0.002	0.002	0.000	0.000	0.000	0.000
87	C	96	ALA	0	-0.075	-0.031	28.531	0.000	0.000	0.000	0.000	0.000	0.000
88	C	97	GLY	0	-0.009	-0.002	29.918	-0.007	-0.007	0.000	0.000	0.000	0.000
89	C	98	PHE	0	-0.025	-0.002	30.339	-0.020	-0.020	0.000	0.000	0.000	0.000
90	C	99	GLU	-1	-0.859	-0.920	26.347	-0.190	-0.190	0.000	0.000	0.000	0.000
91	C	100	ALA	0	-0.030	-0.036	26.506	0.001	0.001	0.000	0.000	0.000	0.000
92	C	101	TYR	0	-0.004	-0.001	21.689	-0.020	-0.020	0.000	0.000	0.000	0.000
93	C	102	GLU	-1	-0.854	-0.952	22.702	0.086	0.086	0.000	0.000	0.000	0.000
94	C	103	LEU	0	-0.050	-0.032	23.779	-0.038	-0.038	0.000	0.000	0.000	0.000
95	C	104	ALA	0	-0.023	-0.011	21.607	0.020	0.020	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASN)