FMO DATABASE

FMODB ID: 3QZVL

Calculation Name: 2E43-A-Xray372

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: 2023-03-13

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-287578.227039
FMO2-HF: Nuclear repulsion	261424.073091
FMO2-HF: Total energy	-26154.153948
FMO2-MP2: Total energy	-26231.373464

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:271:SER)

Summations of interaction energy for fragment #1(A:271:SER)

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.
-13.089	-5.912	4.238	-4.979	-6.434	0.031

Interaction energy analysis for fragmet #1(A:271:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.039

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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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	273	GLU	-1	-0.790	-0.867	2.710	-7.105	-3.087	0.770	-2.151	-2.636	0.011
4	A	274	TYR	0	0.030	0.007	2.306	-8.427	-5.882	3.462	-2.636	-3.371	0.019
5	A	275	LYS	1	0.929	0.963	3.905	0.231	0.766	0.007	-0.189	-0.353	0.001
6	A	276	ILE	0	0.016	0.010	5.972	0.117	0.117	0.000	0.000	0.000	0.000
7	A	277	ARG	1	0.834	0.899	4.472	1.055	1.134	-0.001	-0.003	-0.074	0.000
8	A	278	ARG	1	0.874	0.911	7.428	0.497	0.497	0.000	0.000	0.000	0.000
9	A	279	GLU	-1	-0.920	-0.940	9.684	-0.379	-0.379	0.000	0.000	0.000	0.000
10	A	280	ARG	1	0.977	0.976	11.664	0.172	0.172	0.000	0.000	0.000	0.000
11	A	281	ASN	0	0.029	0.021	12.492	0.003	0.003	0.000	0.000	0.000	0.000
12	A	282	ASN	0	0.056	0.027	12.782	0.045	0.045	0.000	0.000	0.000	0.000
13	A	283	ILE	0	-0.025	0.000	15.608	0.032	0.032	0.000	0.000	0.000	0.000
14	A	284	ALA	0	-0.006	-0.005	17.220	0.021	0.021	0.000	0.000	0.000	0.000
15	A	285	VAL	0	0.004	-0.002	17.152	0.019	0.019	0.000	0.000	0.000	0.000
16	A	286	ARG	1	0.975	0.992	19.600	0.179	0.179	0.000	0.000	0.000	0.000
17	A	287	LYS	1	0.977	0.994	21.497	0.095	0.095	0.000	0.000	0.000	0.000
18	A	288	SER	0	-0.033	-0.019	22.620	0.015	0.015	0.000	0.000	0.000	0.000
19	A	289	ARG	1	0.986	0.981	20.732	0.157	0.157	0.000	0.000	0.000	0.000
20	A	290	ASP	-1	-0.815	-0.898	25.610	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	291	LYS	1	0.932	0.971	27.182	0.077	0.077	0.000	0.000	0.000	0.000
22	A	292	ALA	0	-0.024	-0.019	28.435	0.006	0.006	0.000	0.000	0.000	0.000
23	A	293	LYS	1	0.909	0.946	26.570	0.110	0.110	0.000	0.000	0.000	0.000
24	A	294	MET	0	0.020	0.010	31.604	0.003	0.003	0.000	0.000	0.000	0.000
25	A	295	ARG	1	0.971	0.993	29.222	0.067	0.067	0.000	0.000	0.000	0.000
26	A	296	ASN	0	0.005	0.003	33.155	0.005	0.005	0.000	0.000	0.000	0.000
27	A	297	LEU	0	0.023	0.013	34.807	0.002	0.002	0.000	0.000	0.000	0.000
28	A	298	GLU	-1	-0.841	-0.901	37.487	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	299	THR	0	-0.046	-0.034	38.673	0.003	0.003	0.000	0.000	0.000	0.000
30	A	300	GLN	0	-0.017	-0.017	38.596	0.000	0.000	0.000	0.000	0.000	0.000
31	A	301	HIS	0	0.044	0.018	40.188	0.003	0.003	0.000	0.000	0.000	0.000
32	A	302	LYS	1	0.907	0.945	41.341	0.040	0.040	0.000	0.000	0.000	0.000
33	A	303	VAL	0	0.005	0.018	45.220	0.002	0.002	0.000	0.000	0.000	0.000
34	A	304	LEU	0	-0.009	0.009	45.444	0.002	0.002	0.000	0.000	0.000	0.000
35	A	305	GLU	-1	-0.943	-0.966	47.500	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	306	LEU	0	-0.014	-0.026	48.580	0.002	0.002	0.000	0.000	0.000	0.000
37	A	307	THR	0	-0.052	-0.034	50.811	0.002	0.002	0.000	0.000	0.000	0.000
38	A	308	ALA	0	-0.009	0.001	52.628	0.001	0.001	0.000	0.000	0.000	0.000
39	A	309	GLU	-1	-0.767	-0.845	53.873	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	310	ASN	0	-0.016	-0.020	54.490	0.002	0.002	0.000	0.000	0.000	0.000
41	A	311	GLU	-1	-0.848	-0.914	57.192	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	312	ARG	1	0.796	0.859	58.120	0.023	0.023	0.000	0.000	0.000	0.000
43	A	313	LEU	0	-0.028	-0.025	58.223	0.001	0.001	0.000	0.000	0.000	0.000
44	A	314	GLN	0	-0.021	-0.008	61.350	0.001	0.001	0.000	0.000	0.000	0.000
45	A	315	LYS	1	0.850	0.915	63.175	0.020	0.020	0.000	0.000	0.000	0.000
46	A	316	LYS	1	0.935	0.977	64.386	0.018	0.018	0.000	0.000	0.000	0.000
47	A	317	VAL	0	0.026	0.013	65.147	0.001	0.001	0.000	0.000	0.000	0.000
48	A	318	GLU	-1	-0.806	-0.886	66.389	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	319	GLN	0	-0.037	-0.027	68.936	0.000	0.000	0.000	0.000	0.000	0.000
50	A	320	LEU	0	0.007	-0.004	68.340	0.001	0.001	0.000	0.000	0.000	0.000
51	A	321	SER	0	-0.032	-0.026	71.158	0.001	0.001	0.000	0.000	0.000	0.000
52	A	322	ARG	1	0.882	0.939	69.776	0.016	0.016	0.000	0.000	0.000	0.000
53	A	323	GLU	-1	-0.852	-0.902	73.437	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	324	LEU	0	-0.012	-0.006	74.350	0.001	0.001	0.000	0.000	0.000	0.000
55	A	325	SER	0	-0.018	-0.009	77.754	0.001	0.001	0.000	0.000	0.000	0.000
56	A	326	THR	0	-0.006	-0.006	79.031	0.000	0.000	0.000	0.000	0.000	0.000
57	A	327	LEU	0	0.024	0.007	79.133	0.000	0.000	0.000	0.000	0.000	0.000
58	A	328	ARG	1	0.968	0.983	77.919	0.012	0.012	0.000	0.000	0.000	0.000
59	A	329	ASN	0	-0.016	0.005	83.047	0.001	0.001	0.000	0.000	0.000	0.000
60	A	330	LEU	0	-0.003	0.005	85.017	0.000	0.000	0.000	0.000	0.000	0.000
61	A	331	PHE	0	-0.001	0.009	84.538	0.000	0.000	0.000	0.000	0.000	0.000
62	A	332	LYS	1	0.797	0.896	87.558	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:271:SER)