FMO DATABASE

FMODB ID: N932Q

Calculation Name: 5LSL-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSL

Chain ID: E

ChEMBL ID:

UniProt ID: Q02554

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	-339925.53727
FMO2-HF: Nuclear repulsion	315268.401121
FMO2-HF: Total energy	-24657.136149
FMO2-MP2: Total energy	-24727.29014

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(E:289:SER)

Summations of interaction energy for fragment #1(E:289: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.
-3.616	-2.164	-0.019	-0.674	-0.757	0.001

Interaction energy analysis for fragmet #1(E:289:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	E	291	PRO	0	0.067	0.041	3.881	0.550	1.823	-0.018	-0.635	-0.619	0.001
4	E	292	GLY	0	0.004	0.000	6.946	0.317	0.317	0.000	0.000	0.000	0.000
5	E	293	ARG	1	0.821	0.878	4.404	-5.878	-5.699	-0.001	-0.039	-0.138	0.000
6	E	294	ILE	0	0.009	0.011	5.213	-0.126	-0.126	0.000	0.000	0.000	0.000
7	E	295	SER	0	0.028	0.018	5.113	-0.115	-0.115	0.000	0.000	0.000	0.000
8	E	296	GLN	0	0.038	-0.017	6.575	-0.690	-0.690	0.000	0.000	0.000	0.000
9	E	297	GLU	-1	-0.912	-0.944	7.522	1.192	1.192	0.000	0.000	0.000	0.000
10	E	298	LEU	0	0.020	0.008	6.520	-0.291	-0.291	0.000	0.000	0.000	0.000
11	E	299	ARG	1	0.801	0.899	9.468	-1.712	-1.712	0.000	0.000	0.000	0.000
12	E	300	ALA	0	0.017	0.019	11.462	-0.191	-0.191	0.000	0.000	0.000	0.000
13	E	301	ILE	0	-0.023	-0.008	10.915	-0.125	-0.125	0.000	0.000	0.000	0.000
14	E	302	MET	0	-0.080	-0.042	10.872	-0.060	-0.060	0.000	0.000	0.000	0.000
15	E	303	ASN	0	-0.026	0.003	14.261	-0.038	-0.038	0.000	0.000	0.000	0.000
16	E	304	LEU	0	-0.053	-0.023	11.627	-0.059	-0.059	0.000	0.000	0.000	0.000
17	E	305	PRO	0	0.053	0.018	13.657	0.175	0.175	0.000	0.000	0.000	0.000
18	E	306	GLU	-1	-0.823	-0.917	13.177	1.291	1.291	0.000	0.000	0.000	0.000
19	E	307	GLY	0	-0.039	-0.011	14.870	-0.110	-0.110	0.000	0.000	0.000	0.000
20	E	308	GLN	0	-0.008	0.008	15.779	-0.094	-0.094	0.000	0.000	0.000	0.000
21	E	309	LEU	0	-0.018	-0.022	14.566	0.097	0.097	0.000	0.000	0.000	0.000
22	E	310	PRO	0	0.031	0.020	11.721	-0.016	-0.016	0.000	0.000	0.000	0.000
23	E	311	PRO	0	0.051	0.012	14.207	-0.064	-0.064	0.000	0.000	0.000	0.000
24	E	312	TRP	0	0.007	-0.011	9.729	-0.052	-0.052	0.000	0.000	0.000	0.000
25	E	313	CYS	0	-0.047	-0.015	16.530	-0.048	-0.048	0.000	0.000	0.000	0.000
26	E	314	MET	0	0.054	0.024	17.688	-0.016	-0.016	0.000	0.000	0.000	0.000
27	E	315	LYS	1	0.992	1.001	19.434	-0.015	-0.015	0.000	0.000	0.000	0.000
28	E	316	MET	0	-0.033	-0.010	13.156	-0.006	-0.006	0.000	0.000	0.000	0.000
29	E	317	LYS	1	0.842	0.928	19.192	-0.157	-0.157	0.000	0.000	0.000	0.000
30	E	318	ASP	-1	-0.897	-0.950	22.501	0.016	0.016	0.000	0.000	0.000	0.000
31	E	319	ILE	0	-0.061	-0.025	21.530	-0.011	-0.011	0.000	0.000	0.000	0.000
32	E	320	GLY	0	0.024	0.020	21.230	-0.014	-0.014	0.000	0.000	0.000	0.000
33	E	321	LEU	0	-0.014	-0.014	16.671	0.000	0.000	0.000	0.000	0.000	0.000
34	E	322	PRO	0	0.000	-0.016	12.831	-0.027	-0.027	0.000	0.000	0.000	0.000
35	E	323	THR	0	0.050	0.023	15.387	-0.031	-0.031	0.000	0.000	0.000	0.000
36	E	324	GLY	0	0.009	0.020	14.151	0.009	0.009	0.000	0.000	0.000	0.000
37	E	325	TYR	0	-0.061	-0.042	8.173	-0.099	-0.099	0.000	0.000	0.000	0.000
38	E	326	PRO	0	0.079	0.042	14.305	0.078	0.078	0.000	0.000	0.000	0.000
39	E	327	ASP	-1	-0.778	-0.868	16.502	-0.066	-0.066	0.000	0.000	0.000	0.000
40	E	328	LEU	0	-0.073	-0.036	11.028	0.053	0.053	0.000	0.000	0.000	0.000
41	E	329	LYS	1	0.839	0.934	14.376	0.019	0.019	0.000	0.000	0.000	0.000
42	E	330	ILE	0	0.013	-0.007	13.469	0.085	0.085	0.000	0.000	0.000	0.000
43	E	331	ALA	0	0.015	0.005	15.345	-0.044	-0.044	0.000	0.000	0.000	0.000
44	E	332	GLY	0	0.014	0.005	17.380	0.002	0.002	0.000	0.000	0.000	0.000
45	E	333	LEU	0	-0.070	-0.033	17.538	-0.026	-0.026	0.000	0.000	0.000	0.000
46	E	334	ASN	0	0.037	0.009	17.965	0.011	0.011	0.000	0.000	0.000	0.000
47	E	335	TRP	0	0.021	0.019	13.685	0.003	0.003	0.000	0.000	0.000	0.000
48	E	336	ASP	-1	-0.758	-0.862	19.536	0.274	0.274	0.000	0.000	0.000	0.000
49	E	337	ILE	0	0.032	0.009	19.510	0.046	0.046	0.000	0.000	0.000	0.000
50	E	338	THR	0	-0.018	-0.024	19.838	0.057	0.057	0.000	0.000	0.000	0.000
51	E	339	ASN	0	-0.086	-0.051	16.586	0.053	0.053	0.000	0.000	0.000	0.000
52	E	340	LEU	0	-0.069	-0.015	14.621	0.102	0.102	0.000	0.000	0.000	0.000
53	E	341	LYS	1	0.908	0.947	14.847	-0.575	-0.575	0.000	0.000	0.000	0.000
54	E	342	GLY	0	0.063	0.042	13.667	0.135	0.135	0.000	0.000	0.000	0.000
55	E	343	ASP	-1	-0.767	-0.864	9.018	2.967	2.967	0.000	0.000	0.000	0.000
56	E	344	VAL	0	-0.048	-0.019	9.170	0.260	0.260	0.000	0.000	0.000	0.000
57	E	345	TYR	0	0.043	0.010	8.246	-0.307	-0.307	0.000	0.000	0.000	0.000
58	E	346	GLY	0	0.017	-0.004	10.979	-0.188	-0.188	0.000	0.000	0.000	0.000
59	E	347	LYS	1	0.921	0.971	10.596	-0.174	-0.174	0.000	0.000	0.000	0.000
60	E	348	ILE	0	0.034	0.026	10.315	-0.082	-0.082	0.000	0.000	0.000	0.000
61	E	349	ILE	0	-0.068	-0.039	13.009	0.080	0.080	0.000	0.000	0.000	0.000
62	E	350	PRO	0	-0.001	-0.007	15.951	0.019	0.019	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(E:289:SER)