FMO DATABASE

FMODB ID: K9Y13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-295129.329622
FMO2-HF: Nuclear repulsion	270574.74997
FMO2-HF: Total energy	-24554.579652
FMO2-MP2: Total energy	-24623.59153

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.
-1.036	0.858	-0.032	-0.998	-0.864	-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 : -0.053 / q_NPA : -0.040

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	-0.881	-0.931	3.810	-0.058	1.836	-0.032	-0.998	-0.864	-0.001
4	A	234	ARG	1	0.974	0.982	5.358	-1.934	-1.934	0.000	0.000	0.000	0.000
5	A	235	THR	0	0.044	0.020	7.769	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	236	LEU	0	0.001	0.006	9.203	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	237	LEU	0	0.020	0.010	10.894	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	238	MET	0	-0.011	0.004	12.361	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	239	ALA	0	-0.009	-0.008	13.628	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	240	GLY	0	0.017	0.010	15.125	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	241	VAL	0	0.039	0.023	16.822	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	242	SER	0	-0.024	-0.015	18.272	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	243	HIS	0	-0.108	-0.066	19.490	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	244	ASP	-1	-0.868	-0.925	21.094	0.062	0.062	0.000	0.000	0.000	0.000
15	A	245	LEU	0	-0.004	-0.018	22.242	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	246	ARG	1	0.989	1.005	22.487	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	247	THR	0	0.001	0.008	26.227	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	248	PRO	0	-0.068	-0.038	27.391	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	249	LEU	0	0.073	0.036	26.177	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	250	THR	0	-0.012	-0.011	29.595	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	251	ARG	1	0.908	0.942	31.828	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	252	ILE	0	0.003	0.023	31.974	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	253	ARG	1	0.969	0.991	33.299	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	254	LEU	0	-0.044	-0.018	35.714	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	255	ALA	0	-0.015	-0.001	38.016	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	256	THR	0	-0.032	-0.044	37.806	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	257	GLU	-1	-0.901	-0.945	38.597	0.057	0.057	0.000	0.000	0.000	0.000
28	A	258	MET	0	-0.066	-0.033	42.095	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	259	MET	0	-0.084	-0.011	42.361	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	260	SER	0	-0.014	-0.005	45.621	0.000	0.000	0.000	0.000	0.000	0.000
31	A	261	GLU	-1	-0.884	-0.950	47.947	0.035	0.035	0.000	0.000	0.000	0.000
32	A	262	GLN	0	-0.046	-0.029	49.320	0.002	0.002	0.000	0.000	0.000	0.000
33	A	263	ASP	-1	-0.895	-0.936	45.897	0.039	0.039	0.000	0.000	0.000	0.000
34	A	264	GLY	0	0.036	0.013	45.043	0.003	0.003	0.000	0.000	0.000	0.000
35	A	265	TYR	0	0.007	-0.006	43.483	0.002	0.002	0.000	0.000	0.000	0.000
36	A	266	LEU	0	-0.011	0.003	42.093	0.003	0.003	0.000	0.000	0.000	0.000
37	A	267	ALA	0	0.029	0.010	40.374	0.003	0.003	0.000	0.000	0.000	0.000
38	A	268	GLU	-1	-0.940	-0.975	38.901	0.065	0.065	0.000	0.000	0.000	0.000
39	A	269	SER	0	-0.031	-0.018	37.628	0.005	0.005	0.000	0.000	0.000	0.000
40	A	270	ILE	0	0.010	0.015	35.631	0.005	0.005	0.000	0.000	0.000	0.000
41	A	271	ASN	0	-0.047	-0.052	34.273	0.009	0.009	0.000	0.000	0.000	0.000
42	A	272	LYS	1	0.985	1.007	32.126	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	273	ASP	-1	-0.870	-0.942	31.673	0.097	0.097	0.000	0.000	0.000	0.000
44	A	274	ILE	0	-0.074	-0.036	29.454	0.009	0.009	0.000	0.000	0.000	0.000
45	A	275	GLU	-1	-1.004	-1.011	28.218	0.120	0.120	0.000	0.000	0.000	0.000
46	A	276	GLU	-1	-0.871	-0.928	27.290	0.160	0.160	0.000	0.000	0.000	0.000
47	A	277	CYS	0	-0.086	-0.044	25.700	0.012	0.012	0.000	0.000	0.000	0.000
48	A	278	ASN	0	-0.028	-0.024	23.523	0.025	0.025	0.000	0.000	0.000	0.000
49	A	279	ALA	0	-0.008	0.005	22.515	0.027	0.027	0.000	0.000	0.000	0.000
50	A	280	ILE	0	0.020	0.012	21.368	0.028	0.028	0.000	0.000	0.000	0.000
51	A	281	ILE	0	-0.036	-0.024	18.052	0.035	0.035	0.000	0.000	0.000	0.000
52	A	282	GLU	-1	-0.836	-0.907	17.712	0.404	0.404	0.000	0.000	0.000	0.000
53	A	283	GLN	0	0.023	0.007	17.778	0.069	0.069	0.000	0.000	0.000	0.000
54	A	284	PHE	0	-0.051	-0.024	15.121	0.039	0.039	0.000	0.000	0.000	0.000
55	A	285	ILE	0	-0.042	-0.035	13.272	0.112	0.112	0.000	0.000	0.000	0.000
56	A	286	ASP	-1	-0.852	-0.921	13.004	0.568	0.568	0.000	0.000	0.000	0.000
57	A	287	TYR	0	-0.042	-0.012	11.445	0.071	0.071	0.000	0.000	0.000	0.000
58	A	288	LEU	0	-0.088	-0.043	8.367	0.088	0.088	0.000	0.000	0.000	0.000
59	A	289	ARG	1	0.692	0.853	8.805	-0.099	-0.099	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)