FMO DATABASE

FMODB ID: 492MN

Calculation Name: 5B1N-A-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: 5B1N

Chain ID: A

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: P0AEJ4

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-295348.978787
FMO2-HF: Nuclear repulsion	270794.110163
FMO2-HF: Total energy	-24554.868625
FMO2-MP2: Total energy	-24623.886489

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:231:ALA)

Summations of interaction energy for fragment #1(A:231:ALA)

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.
-0.474	1.359	-0.029	-0.953	-0.851	-0.001

Interaction energy analysis for fragmet #1(A:231:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.041

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	233	ASP	-1	-0.893	-0.942	3.810	0.056	1.889	-0.029	-0.953	-0.851	-0.001
4	A	234	ARG	1	0.982	0.990	5.847	-1.518	-1.518	0.000	0.000	0.000	0.000
5	A	235	THR	0	0.040	0.015	7.769	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	236	LEU	0	0.004	0.010	9.185	-0.176	-0.176	0.000	0.000	0.000	0.000
7	A	237	LEU	0	0.009	0.010	10.506	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	238	MET	0	-0.008	0.000	12.360	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	239	ALA	0	-0.005	-0.003	13.630	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	240	GLY	0	0.020	0.011	15.119	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	241	VAL	0	0.032	0.014	16.821	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	242	SER	0	-0.029	-0.010	18.272	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	243	HIS	0	-0.077	-0.057	19.478	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	244	ASP	-1	-0.859	-0.920	21.089	0.058	0.058	0.000	0.000	0.000	0.000
15	A	245	LEU	0	-0.005	-0.014	22.176	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	246	ARG	1	0.957	0.988	22.630	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	247	THR	0	0.001	0.019	26.227	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	248	PRO	0	-0.063	-0.036	27.395	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	249	LEU	0	0.062	0.030	26.177	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	250	THR	0	-0.015	-0.022	29.562	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	251	ARG	1	0.906	0.944	31.879	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	252	ILE	0	0.001	0.020	31.892	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	253	ARG	1	0.923	0.954	33.477	-0.071	-0.071	0.000	0.000	0.000	0.000
24	A	254	LEU	0	-0.055	-0.023	35.714	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	255	ALA	0	-0.015	-0.004	38.015	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	256	THR	0	-0.028	-0.037	38.166	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	257	GLU	-1	-0.843	-0.905	38.380	0.057	0.057	0.000	0.000	0.000	0.000
28	A	258	MET	0	-0.074	-0.033	42.004	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	259	MET	0	-0.080	-0.014	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	260	SER	0	-0.033	-0.043	45.621	0.000	0.000	0.000	0.000	0.000	0.000
31	A	261	GLU	-1	-0.896	-0.959	47.947	0.033	0.033	0.000	0.000	0.000	0.000
32	A	262	GLN	0	-0.022	-0.013	49.320	0.002	0.002	0.000	0.000	0.000	0.000
33	A	263	ASP	-1	-0.899	-0.907	46.003	0.036	0.036	0.000	0.000	0.000	0.000
34	A	264	GLY	0	0.048	0.019	45.043	0.002	0.002	0.000	0.000	0.000	0.000
35	A	265	TYR	0	0.020	0.001	43.483	0.002	0.002	0.000	0.000	0.000	0.000
36	A	266	LEU	0	-0.024	-0.008	42.093	0.003	0.003	0.000	0.000	0.000	0.000
37	A	267	ALA	0	0.033	0.014	40.374	0.003	0.003	0.000	0.000	0.000	0.000
38	A	268	GLU	-1	-0.931	-0.965	38.901	0.062	0.062	0.000	0.000	0.000	0.000
39	A	269	SER	0	-0.023	-0.013	37.628	0.005	0.005	0.000	0.000	0.000	0.000
40	A	270	ILE	0	0.011	0.016	35.645	0.005	0.005	0.000	0.000	0.000	0.000
41	A	271	ASN	0	-0.063	-0.065	34.273	0.008	0.008	0.000	0.000	0.000	0.000
42	A	272	LYS	1	0.906	0.971	30.772	-0.101	-0.101	0.000	0.000	0.000	0.000
43	A	273	ASP	-1	-0.883	-0.952	31.686	0.091	0.091	0.000	0.000	0.000	0.000
44	A	274	ILE	0	-0.034	-0.016	29.454	0.009	0.009	0.000	0.000	0.000	0.000
45	A	275	GLU	-1	-0.943	-0.979	28.218	0.118	0.118	0.000	0.000	0.000	0.000
46	A	276	GLU	-1	-0.870	-0.919	27.290	0.146	0.146	0.000	0.000	0.000	0.000
47	A	277	CYS	0	-0.084	-0.049	25.687	0.012	0.012	0.000	0.000	0.000	0.000
48	A	278	ASN	0	-0.078	-0.052	23.523	0.025	0.025	0.000	0.000	0.000	0.000
49	A	279	ALA	0	0.016	0.014	22.515	0.026	0.026	0.000	0.000	0.000	0.000
50	A	280	ILE	0	0.011	0.007	21.335	0.025	0.025	0.000	0.000	0.000	0.000
51	A	281	ILE	0	-0.035	-0.022	18.105	0.031	0.031	0.000	0.000	0.000	0.000
52	A	282	GLU	-1	-0.805	-0.879	17.712	0.407	0.407	0.000	0.000	0.000	0.000
53	A	283	GLN	0	0.007	0.005	17.778	0.041	0.041	0.000	0.000	0.000	0.000
54	A	284	PHE	0	-0.046	-0.027	15.173	0.036	0.036	0.000	0.000	0.000	0.000
55	A	285	ILE	0	-0.029	-0.029	13.102	0.112	0.112	0.000	0.000	0.000	0.000
56	A	286	ASP	-1	-0.856	-0.918	13.004	0.552	0.552	0.000	0.000	0.000	0.000
57	A	287	TYR	0	-0.038	-0.015	11.418	0.078	0.078	0.000	0.000	0.000	0.000
58	A	288	LEU	0	-0.090	-0.039	8.376	0.076	0.076	0.000	0.000	0.000	0.000
59	A	289	ARG	1	0.687	0.830	8.805	-0.083	-0.083	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:231:ALA)