FMO DATABASE

FMODB ID: GQK21

Calculation Name: 2E43-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E43

Chain ID: A

ChEMBL ID:

UniProt ID: P17676

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	64
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-290160.139606
FMO2-HF: Nuclear repulsion	263835.443967
FMO2-HF: Total energy	-26324.695638
FMO2-MP2: Total energy	-26402.501456

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:270:ACE )

Summations of interaction energy for fragment #1(A:270:ACE )

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.
1.21	2.096	-0.005	-0.359	-0.522	0

Interaction energy analysis for fragmet #1(A:270:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.007

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

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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].
3	A	272	ASP	-1	-0.833	-0.919	3.844	0.039	0.925	-0.005	-0.359	-0.522
4	A	273	GLU	-1	-0.821	-0.900	6.854	-0.308	-0.308	0.000	0.000	0.000
5	A	274	TYR	0	0.045	0.008	5.238	0.291	0.291	0.000	0.000	0.000
6	A	275	LYS	1	0.929	0.962	5.433	0.213	0.213	0.000	0.000	0.000
7	A	276	ILE	0	0.068	0.039	7.943	0.136	0.136	0.000	0.000	0.000
8	A	277	ARG	1	0.858	0.942	9.765	0.595	0.595	0.000	0.000	0.000
9	A	278	ARG	1	0.851	0.913	9.133	0.093	0.093	0.000	0.000	0.000
10	A	279	GLU	-1	-0.928	-0.945	11.683	-0.015	-0.015	0.000	0.000	0.000
11	A	280	ARG	1	0.968	0.971	13.621	0.110	0.110	0.000	0.000	0.000
12	A	281	ASN	0	0.016	0.006	15.039	0.033	0.033	0.000	0.000	0.000
13	A	282	ASN	0	0.061	0.021	13.580	0.004	0.004	0.000	0.000	0.000
14	A	283	ILE	0	-0.021	0.005	17.242	0.009	0.009	0.000	0.000	0.000
15	A	284	ALA	0	-0.006	-0.008	19.573	0.004	0.004	0.000	0.000	0.000
16	A	285	VAL	0	-0.006	-0.003	18.704	0.005	0.005	0.000	0.000	0.000
17	A	286	ARG	1	0.981	0.992	20.794	-0.020	-0.020	0.000	0.000	0.000
18	A	287	LYS	1	0.996	1.004	23.226	0.031	0.031	0.000	0.000	0.000
19	A	288	SER	0	-0.049	-0.026	24.799	0.001	0.001	0.000	0.000	0.000
20	A	289	ARG	1	0.985	0.975	21.476	-0.025	-0.025	0.000	0.000	0.000
21	A	290	ASP	-1	-0.865	-0.924	27.284	0.017	0.017	0.000	0.000	0.000
22	A	291	LYS	1	0.897	0.950	29.219	0.015	0.015	0.000	0.000	0.000
23	A	292	ALA	0	-0.010	-0.016	30.418	0.000	0.000	0.000	0.000	0.000
24	A	293	LYS	1	0.966	0.979	28.159	-0.026	-0.026	0.000	0.000	0.000
25	A	294	MET	0	0.036	0.021	33.223	0.001	0.001	0.000	0.000	0.000
26	A	295	ARG	1	0.960	0.993	31.478	0.008	0.008	0.000	0.000	0.000
27	A	296	ASN	0	-0.002	-0.002	34.431	-0.002	-0.002	0.000	0.000	0.000
28	A	297	LEU	0	0.016	0.008	35.885	0.000	0.000	0.000	0.000	0.000
29	A	298	GLU	-1	-0.890	-0.935	39.206	0.000	0.000	0.000	0.000	0.000
30	A	299	THR	0	-0.068	-0.049	40.708	-0.001	-0.001	0.000	0.000	0.000
31	A	300	GLN	0	-0.017	-0.017	39.908	0.000	0.000	0.000	0.000	0.000
32	A	301	HIS	0	0.054	0.022	42.323	0.001	0.001	0.000	0.000	0.000
33	A	302	LYS	1	0.981	1.001	42.882	0.001	0.001	0.000	0.000	0.000
34	A	303	VAL	0	0.006	0.022	46.903	0.000	0.000	0.000	0.000	0.000
35	A	304	LEU	0	-0.011	0.003	46.608	0.000	0.000	0.000	0.000	0.000
36	A	305	GLU	-1	-0.931	-0.961	48.721	0.001	0.001	0.000	0.000	0.000
37	A	306	LEU	0	-0.027	-0.033	50.672	0.000	0.000	0.000	0.000	0.000
38	A	307	THR	0	-0.050	-0.028	52.289	0.000	0.000	0.000	0.000	0.000
39	A	308	ALA	0	-0.006	0.001	54.142	0.000	0.000	0.000	0.000	0.000
40	A	309	GLU	-1	-0.762	-0.850	55.538	0.001	0.001	0.000	0.000	0.000
41	A	310	ASN	0	-0.016	-0.022	56.698	-0.001	-0.001	0.000	0.000	0.000
42	A	311	GLU	-1	-0.851	-0.905	58.776	0.004	0.004	0.000	0.000	0.000
43	A	312	ARG	1	0.786	0.860	59.748	-0.001	-0.001	0.000	0.000	0.000
44	A	313	LEU	0	-0.037	-0.034	60.531	0.000	0.000	0.000	0.000	0.000
45	A	314	GLN	0	-0.005	0.007	63.069	0.000	0.000	0.000	0.000	0.000
46	A	315	LYS	1	0.906	0.944	64.784	-0.004	-0.004	0.000	0.000	0.000
47	A	316	LYS	1	0.931	0.976	66.101	0.000	0.000	0.000	0.000	0.000
48	A	317	VAL	0	0.022	0.013	67.066	0.000	0.000	0.000	0.000	0.000
49	A	318	GLU	-1	-0.868	-0.939	68.554	0.003	0.003	0.000	0.000	0.000
50	A	319	GLN	0	-0.048	-0.033	70.614	0.000	0.000	0.000	0.000	0.000
51	A	320	LEU	0	-0.002	-0.012	70.346	0.000	0.000	0.000	0.000	0.000
52	A	321	SER	0	-0.023	-0.012	73.135	0.000	0.000	0.000	0.000	0.000
53	A	322	ARG	1	0.903	0.944	71.829	-0.003	-0.003	0.000	0.000	0.000
54	A	323	GLU	-1	-0.866	-0.909	75.137	0.001	0.001	0.000	0.000	0.000
55	A	324	LEU	0	-0.012	-0.008	76.404	0.000	0.000	0.000	0.000	0.000
56	A	325	SER	0	-0.038	-0.016	79.578	0.000	0.000	0.000	0.000	0.000
57	A	326	THR	0	-0.008	-0.009	80.841	0.000	0.000	0.000	0.000	0.000
58	A	327	LEU	0	0.032	0.004	81.472	0.000	0.000	0.000	0.000	0.000
59	A	328	ARG	1	0.969	0.986	80.016	0.000	0.000	0.000	0.000	0.000
60	A	329	ASN	0	-0.029	-0.020	84.676	0.000	0.000	0.000	0.000	0.000
61	A	330	LEU	0	0.016	0.004	86.770	0.000	0.000	0.000	0.000	0.000
62	A	331	PHE	0	0.000	0.003	86.890	0.000	0.000	0.000	0.000	0.000
63	A	332	LYS	1	0.797	0.941	88.869	-0.001	-0.001	0.000	0.000	0.000
64	A	333	NME	0	0.016	0.010	93.290	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:270:ACE )