FMO DATABASE

FMODB ID: 22K7R

Calculation Name: 4AWL-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AWL

Chain ID: A

ChEMBL ID:

UniProt ID: P23511

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	63
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-290116.264197
FMO2-HF: Nuclear repulsion	263917.802406
FMO2-HF: Total energy	-26198.461791
FMO2-MP2: Total energy	-26275.361446

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:232:MET )

Summations of interaction energy for fragment #1(A:232:MET )

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.
-6.067	-10.036	15.265	-5.387	-5.907	0.018

Interaction energy analysis for fragmet #1(A:232:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.002

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	234	GLU	-1	-0.845	-0.920	3.804	-2.722	0.497	-0.025	-1.784	-1.410	0.002
4	A	235	PRO	0	0.029	0.034	6.889	0.239	0.239	0.000	0.000	0.000	0.000
5	A	236	LEU	0	-0.036	-0.022	10.608	0.130	0.130	0.000	0.000	0.000	0.000
6	A	237	TYR	0	-0.018	-0.006	10.028	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	238	VAL	0	0.002	0.007	9.037	0.112	0.112	0.000	0.000	0.000	0.000
8	A	239	ASN	0	0.014	-0.005	12.207	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	240	ALA	0	0.099	0.040	14.916	0.009	0.009	0.000	0.000	0.000	0.000
10	A	241	LYS	1	0.919	0.956	16.959	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	242	GLN	0	-0.007	-0.007	14.135	0.028	0.028	0.000	0.000	0.000	0.000
12	A	243	TYR	0	0.110	0.069	11.184	0.077	0.077	0.000	0.000	0.000	0.000
13	A	244	HIS	0	0.048	0.014	11.635	0.039	0.039	0.000	0.000	0.000	0.000
14	A	245	ARG	1	0.964	0.973	12.979	-0.197	-0.197	0.000	0.000	0.000	0.000
15	A	246	ILE	0	-0.006	0.015	7.708	0.091	0.091	0.000	0.000	0.000	0.000
16	A	247	LEU	0	0.061	0.028	7.632	0.238	0.238	0.000	0.000	0.000	0.000
17	A	248	LYS	1	0.982	0.992	9.406	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	249	ARG	1	0.937	0.966	10.953	-0.573	-0.573	0.000	0.000	0.000	0.000
19	A	250	ARG	1	0.831	0.909	1.724	-0.708	-7.896	15.290	-3.603	-4.497	0.016
20	A	251	GLN	0	0.035	0.023	7.661	0.150	0.150	0.000	0.000	0.000	0.000
21	A	252	ALA	0	-0.019	-0.007	10.303	0.012	0.012	0.000	0.000	0.000	0.000
22	A	253	ARG	1	0.934	0.955	6.257	-1.622	-1.622	0.000	0.000	0.000	0.000
23	A	254	ALA	0	0.045	0.032	7.616	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	255	LYS	1	0.919	0.984	9.536	-0.443	-0.443	0.000	0.000	0.000	0.000
25	A	256	LEU	0	0.008	-0.017	13.226	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	257	GLU	-1	-0.996	-1.019	9.317	0.983	0.983	0.000	0.000	0.000	0.000
27	A	258	ALA	0	-0.006	0.011	12.035	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	259	GLU	-1	-0.907	-0.960	13.332	0.255	0.255	0.000	0.000	0.000	0.000
29	A	260	GLY	0	0.002	0.007	16.919	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	261	LYS	1	0.970	0.970	17.546	-0.330	-0.330	0.000	0.000	0.000	0.000
31	A	262	ILE	0	-0.010	0.021	12.581	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	263	PRO	0	-0.127	-0.076	15.205	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	264	LYS	1	1.008	1.014	11.511	-0.530	-0.530	0.000	0.000	0.000	0.000
34	A	265	GLU	-1	-0.854	-0.916	13.804	0.244	0.244	0.000	0.000	0.000	0.000
35	A	266	ARG	1	0.922	0.956	16.492	-0.339	-0.339	0.000	0.000	0.000	0.000
36	A	267	ARG	1	0.925	0.970	19.334	-0.259	-0.259	0.000	0.000	0.000	0.000
37	A	268	LYS	1	0.974	0.995	22.914	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	269	TYR	0	-0.048	-0.067	25.481	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	270	LEU	0	0.013	-0.007	24.739	0.009	0.009	0.000	0.000	0.000	0.000
40	A	271	HIS	0	0.007	0.004	28.038	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	272	GLU	-1	-0.772	-0.847	31.544	0.103	0.103	0.000	0.000	0.000	0.000
42	A	273	SER	0	0.017	0.001	33.707	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	274	ARG	1	0.985	0.971	33.645	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	275	HIS	0	0.014	0.031	32.800	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	276	ARG	1	0.991	0.980	34.752	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	277	HIS	0	0.020	0.009	38.211	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	278	ALA	0	-0.023	-0.013	36.095	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	279	MET	0	-0.043	-0.027	34.941	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	280	ALA	0	0.001	0.024	39.113	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	281	ARG	1	0.873	0.948	40.703	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	282	LYS	1	1.005	1.007	43.428	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	283	ARG	1	0.897	0.936	37.600	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	284	GLY	0	-0.053	-0.017	44.794	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	285	GLU	-1	-0.854	-0.927	45.426	0.046	0.046	0.000	0.000	0.000	0.000
55	A	286	GLY	0	-0.012	-0.016	43.161	0.002	0.002	0.000	0.000	0.000	0.000
56	A	287	GLY	0	0.003	0.008	40.517	0.003	0.003	0.000	0.000	0.000	0.000
57	A	288	ARG	1	0.965	0.986	40.243	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	289	PHE	0	-0.011	-0.014	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	290	PHE	0	0.037	0.011	43.182	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	291	SER	0	0.012	-0.013	46.292	0.003	0.003	0.000	0.000	0.000	0.000
61	A	292	PRO	0	-0.042	-0.007	49.197	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	293	LYS	1	1.001	1.001	52.839	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	1	NME	0	0.057	0.054	55.565	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:232:MET )