FMO DATABASE

FMODB ID: 6YN9Z

Calculation Name: 3I3U-B-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: B

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	-629211.478226
FMO2-HF: Nuclear repulsion	593253.643536
FMO2-HF: Total energy	-35957.834691
FMO2-MP2: Total energy	-36063.922852

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(B:2:ASN)

Summations of interaction energy for fragment #1(B: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.
-18.284	-12.703	0.355	-2.433	-3.502	0.016

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

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 : -0.023

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	B	4	LYS	1	0.957	0.984	3.085	1.914	4.243	0.029	-1.045	-1.311	0.002
4	B	5	LYS	1	0.968	0.996	2.848	-19.883	-16.897	0.327	-1.341	-1.972	0.014
5	B	6	ILE	0	0.060	0.036	4.386	0.365	0.631	-0.001	-0.047	-0.219	0.000
6	B	7	GLU	-1	-0.871	-0.927	6.502	-1.347	-1.347	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.035	-0.021	8.070	0.516	0.516	0.000	0.000	0.000	0.000
8	B	9	LEU	0	-0.038	-0.040	7.283	0.211	0.211	0.000	0.000	0.000	0.000
9	B	10	THR	0	0.004	0.000	10.121	0.100	0.100	0.000	0.000	0.000	0.000
10	B	11	THR	0	0.031	0.012	12.240	0.119	0.119	0.000	0.000	0.000	0.000
11	B	12	TYR	0	-0.066	-0.029	13.341	0.133	0.133	0.000	0.000	0.000	0.000
12	B	13	LEU	0	0.019	-0.018	13.172	0.061	0.061	0.000	0.000	0.000	0.000
13	B	14	SER	0	-0.074	-0.009	16.245	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	15	LEU	0	0.014	0.016	17.785	0.012	0.012	0.000	0.000	0.000	0.000
15	B	16	TYR	0	-0.069	-0.037	18.723	0.066	0.066	0.000	0.000	0.000	0.000
16	B	17	ILE	0	-0.003	0.017	21.824	-0.050	-0.050	0.000	0.000	0.000	0.000
17	B	18	ASP	-1	-0.816	-0.913	23.369	0.026	0.026	0.000	0.000	0.000	0.000
18	B	19	HIS	1	0.983	0.980	24.715	-0.073	-0.073	0.000	0.000	0.000	0.000
19	B	20	HIS	0	-0.035	-0.059	26.961	0.012	0.012	0.000	0.000	0.000	0.000
20	B	21	THR	0	0.002	-0.003	26.267	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	22	VAL	0	0.019	0.010	28.664	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.000	0.025	30.790	0.004	0.004	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.008	0.001	32.197	0.003	0.003	0.000	0.000	0.000	0.000
24	B	25	ASP	-1	-0.919	-0.990	33.960	-0.082	-0.082	0.000	0.000	0.000	0.000
25	B	26	MET	0	-0.013	0.003	33.633	0.010	0.010	0.000	0.000	0.000	0.000
26	B	27	GLN	0	-0.050	-0.023	35.907	0.011	0.011	0.000	0.000	0.000	0.000
27	B	28	ASN	0	-0.061	-0.034	36.360	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	29	ALA	0	-0.006	0.005	37.424	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	30	THR	0	0.013	0.001	39.279	0.013	0.013	0.000	0.000	0.000	0.000
30	B	31	GLY	0	0.015	0.018	38.441	0.004	0.004	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.884	0.957	32.025	0.133	0.133	0.000	0.000	0.000	0.000
32	B	33	TYR	0	0.022	0.026	28.715	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	34	VAL	0	0.009	0.021	34.268	0.009	0.009	0.000	0.000	0.000	0.000
34	B	35	VAL	0	-0.007	-0.009	33.039	0.001	0.001	0.000	0.000	0.000	0.000
35	B	36	LEU	0	-0.009	-0.013	33.111	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	37	ASP	-1	-0.829	-0.907	33.299	0.108	0.108	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.023	0.000	31.073	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	39	ARG	1	0.897	0.949	33.670	-0.116	-0.116	0.000	0.000	0.000	0.000
39	B	40	ASN	0	-0.042	-0.037	35.280	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	41	ALA	0	0.005	0.015	38.397	0.005	0.005	0.000	0.000	0.000	0.000
41	B	50	ILE	0	0.015	-0.002	33.749	0.001	0.001	0.000	0.000	0.000	0.000
42	B	51	LYS	1	0.949	0.965	38.115	-0.021	-0.021	0.000	0.000	0.000	0.000
43	B	52	GLY	0	0.019	0.001	38.689	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	53	ALA	0	0.003	0.021	37.136	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	54	ILE	0	0.004	0.001	38.355	0.006	0.006	0.000	0.000	0.000	0.000
46	B	55	ALA	0	-0.024	-0.001	38.563	0.002	0.002	0.000	0.000	0.000	0.000
47	B	56	MET	0	-0.004	-0.008	36.426	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	57	PRO	0	-0.014	0.004	36.387	0.004	0.004	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.128	0.066	32.314	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	59	LYS	1	0.821	0.922	34.312	-0.103	-0.103	0.000	0.000	0.000	0.000
51	B	60	ASP	-1	-0.901	-0.960	36.690	0.060	0.060	0.000	0.000	0.000	0.000
52	B	61	LEU	0	-0.036	-0.018	32.559	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	62	ALA	0	0.016	0.014	35.674	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	63	THR	0	0.008	-0.009	36.869	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	64	ARG	1	0.845	0.939	39.676	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	65	ILE	0	0.019	0.012	34.095	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	66	GLY	0	-0.015	-0.005	38.342	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	67	GLU	-1	-0.932	-0.970	41.158	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	68	LEU	0	-0.053	-0.024	35.592	0.003	0.003	0.000	0.000	0.000	0.000
60	B	69	ASP	-1	-0.826	-0.927	39.139	-0.099	-0.099	0.000	0.000	0.000	0.000
61	B	70	PRO	0	-0.020	-0.021	35.694	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	71	ALA	0	-0.052	-0.015	35.187	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	72	LYS	1	0.776	0.886	35.854	0.089	0.089	0.000	0.000	0.000	0.000
64	B	73	THR	0	0.031	0.029	29.239	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	74	TYR	0	0.039	0.009	31.365	0.016	0.016	0.000	0.000	0.000	0.000
66	B	75	VAL	0	-0.019	0.005	28.619	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	76	VAL	0	0.015	0.016	27.881	0.011	0.011	0.000	0.000	0.000	0.000
68	B	77	TYR	0	0.011	-0.006	28.291	0.010	0.010	0.000	0.000	0.000	0.000
69	B	78	ASP	-1	-0.764	-0.853	28.632	0.204	0.204	0.000	0.000	0.000	0.000
70	B	79	TRP	0	-0.100	-0.050	30.424	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	80	THR	0	0.004	-0.040	27.563	0.009	0.009	0.000	0.000	0.000	0.000
72	B	81	GLY	0	0.041	0.028	25.108	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	82	GLY	0	-0.007	-0.013	22.737	0.035	0.035	0.000	0.000	0.000	0.000
74	B	83	THR	0	-0.077	-0.041	23.552	0.026	0.026	0.000	0.000	0.000	0.000
75	B	84	THR	0	0.016	0.003	23.981	0.009	0.009	0.000	0.000	0.000	0.000
76	B	85	LEU	0	0.030	0.027	26.092	-0.027	-0.027	0.000	0.000	0.000	0.000
77	B	86	GLY	0	0.040	0.038	27.003	-0.025	-0.025	0.000	0.000	0.000	0.000
78	B	87	LYS	1	1.008	1.006	19.021	-0.318	-0.318	0.000	0.000	0.000	0.000
79	B	88	THR	0	-0.008	-0.006	24.982	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	89	ALA	0	0.037	0.007	27.705	-0.026	-0.026	0.000	0.000	0.000	0.000
81	B	90	LEU	0	0.007	0.004	22.834	-0.020	-0.020	0.000	0.000	0.000	0.000
82	B	91	LEU	0	-0.018	-0.016	24.175	-0.028	-0.028	0.000	0.000	0.000	0.000
83	B	92	VAL	0	-0.044	-0.009	26.484	-0.024	-0.024	0.000	0.000	0.000	0.000
84	B	93	LEU	0	0.007	-0.003	29.229	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	94	LEU	0	0.020	0.008	23.445	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	95	SER	0	-0.078	-0.044	27.570	-0.026	-0.026	0.000	0.000	0.000	0.000
87	B	96	ALA	0	-0.071	-0.039	28.630	-0.010	-0.010	0.000	0.000	0.000	0.000
88	B	97	GLY	0	-0.007	0.008	29.971	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	98	PHE	0	-0.051	-0.012	30.913	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	99	GLU	-1	-0.882	-0.937	26.995	-0.269	-0.269	0.000	0.000	0.000	0.000
91	B	100	ALA	0	-0.030	-0.039	27.279	0.022	0.022	0.000	0.000	0.000	0.000
92	B	101	TYR	0	-0.019	-0.001	22.664	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	102	GLU	-1	-0.904	-0.960	23.569	0.191	0.191	0.000	0.000	0.000	0.000
94	B	103	LEU	0	-0.052	-0.039	24.708	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	104	ALA	0	-0.034	-0.007	22.947	0.036	0.036	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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