FMO DATABASE

FMODB ID: 85JNY

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	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	-339340.420663
FMO2-HF: Nuclear repulsion	314683.417576
FMO2-HF: Total energy	-24657.003087
FMO2-MP2: Total energy	-24727.165032

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.
-3.093	-1.398	-0.027	-0.794	-0.874	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 : 0.009 / q_NPA : -0.008

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	E	291	PRO	0	0.043	0.033	3.816	0.147	1.728	-0.026	-0.787	-0.768	0.001
4	E	292	GLY	0	0.007	0.001	6.753	0.295	0.295	0.000	0.000	0.000	0.000
5	E	293	ARG	1	0.832	0.896	4.294	-4.401	-4.287	-0.001	-0.007	-0.106	0.000
6	E	294	ILE	0	-0.019	0.003	5.342	-0.083	-0.083	0.000	0.000	0.000	0.000
7	E	295	SER	0	0.031	0.014	5.125	-0.317	-0.317	0.000	0.000	0.000	0.000
8	E	296	GLN	0	0.042	-0.018	6.743	-0.574	-0.574	0.000	0.000	0.000	0.000
9	E	297	GLU	-1	-0.936	-0.953	7.711	1.023	1.023	0.000	0.000	0.000	0.000
10	E	298	LEU	0	0.024	0.008	6.304	-0.300	-0.300	0.000	0.000	0.000	0.000
11	E	299	ARG	1	0.828	0.919	9.253	-1.240	-1.240	0.000	0.000	0.000	0.000
12	E	300	ALA	0	0.015	0.016	11.805	-0.162	-0.162	0.000	0.000	0.000	0.000
13	E	301	ILE	0	-0.026	-0.010	10.436	-0.112	-0.112	0.000	0.000	0.000	0.000
14	E	302	MET	0	-0.079	-0.042	10.710	-0.085	-0.085	0.000	0.000	0.000	0.000
15	E	303	ASN	0	-0.007	0.016	14.183	-0.021	-0.021	0.000	0.000	0.000	0.000
16	E	304	LEU	0	-0.063	-0.024	12.037	-0.056	-0.056	0.000	0.000	0.000	0.000
17	E	305	PRO	0	0.053	0.018	14.064	0.134	0.134	0.000	0.000	0.000	0.000
18	E	306	GLU	-1	-0.835	-0.928	13.078	0.989	0.989	0.000	0.000	0.000	0.000
19	E	307	GLY	0	-0.026	-0.007	15.052	-0.069	-0.069	0.000	0.000	0.000	0.000
20	E	308	GLN	0	-0.006	0.011	16.127	-0.053	-0.053	0.000	0.000	0.000	0.000
21	E	309	LEU	0	-0.014	-0.017	15.393	0.035	0.035	0.000	0.000	0.000	0.000
22	E	310	PRO	0	0.030	0.018	12.256	0.004	0.004	0.000	0.000	0.000	0.000
23	E	311	PRO	0	0.045	0.011	13.949	-0.037	-0.037	0.000	0.000	0.000	0.000
24	E	312	TRP	0	0.000	-0.014	9.628	-0.023	-0.023	0.000	0.000	0.000	0.000
25	E	313	CYS	0	-0.033	-0.005	16.393	-0.029	-0.029	0.000	0.000	0.000	0.000
26	E	314	MET	0	0.046	0.012	17.945	-0.008	-0.008	0.000	0.000	0.000	0.000
27	E	315	LYS	1	1.005	1.003	19.077	0.156	0.156	0.000	0.000	0.000	0.000
28	E	316	MET	0	-0.016	0.004	12.880	-0.002	-0.002	0.000	0.000	0.000	0.000
29	E	317	LYS	1	0.849	0.927	19.035	0.005	0.005	0.000	0.000	0.000	0.000
30	E	318	ASP	-1	-0.905	-0.942	22.229	-0.110	-0.110	0.000	0.000	0.000	0.000
31	E	319	ILE	0	-0.065	-0.036	20.873	-0.003	-0.003	0.000	0.000	0.000	0.000
32	E	320	GLY	0	0.014	0.022	21.044	-0.010	-0.010	0.000	0.000	0.000	0.000
33	E	321	LEU	0	-0.038	-0.027	16.751	-0.016	-0.016	0.000	0.000	0.000	0.000
34	E	322	PRO	0	-0.008	-0.017	12.704	-0.018	-0.018	0.000	0.000	0.000	0.000
35	E	323	THR	0	0.066	0.023	15.410	-0.014	-0.014	0.000	0.000	0.000	0.000
36	E	324	GLY	0	0.016	0.024	14.426	0.025	0.025	0.000	0.000	0.000	0.000
37	E	325	TYR	0	-0.086	-0.055	7.909	-0.181	-0.181	0.000	0.000	0.000	0.000
38	E	326	PRO	0	0.088	0.050	14.239	0.060	0.060	0.000	0.000	0.000	0.000
39	E	327	ASP	-1	-0.820	-0.915	16.403	-0.164	-0.164	0.000	0.000	0.000	0.000
40	E	328	LEU	0	-0.080	-0.040	11.215	0.043	0.043	0.000	0.000	0.000	0.000
41	E	329	LYS	1	0.827	0.933	14.610	0.163	0.163	0.000	0.000	0.000	0.000
42	E	330	ILE	0	0.019	-0.001	13.855	0.029	0.029	0.000	0.000	0.000	0.000
43	E	331	ALA	0	0.005	0.003	15.731	-0.008	-0.008	0.000	0.000	0.000	0.000
44	E	332	GLY	0	0.029	0.009	17.767	-0.006	-0.006	0.000	0.000	0.000	0.000
45	E	333	LEU	0	-0.060	-0.029	17.964	-0.016	-0.016	0.000	0.000	0.000	0.000
46	E	334	ASN	0	0.032	0.013	18.445	0.017	0.017	0.000	0.000	0.000	0.000
47	E	335	TRP	0	0.012	0.008	13.864	0.003	0.003	0.000	0.000	0.000	0.000
48	E	336	ASP	-1	-0.771	-0.849	20.007	0.140	0.140	0.000	0.000	0.000	0.000
49	E	337	ILE	0	0.061	0.011	19.809	0.023	0.023	0.000	0.000	0.000	0.000
50	E	338	THR	0	-0.045	-0.049	20.133	0.038	0.038	0.000	0.000	0.000	0.000
51	E	339	ASN	0	-0.104	-0.057	16.640	0.059	0.059	0.000	0.000	0.000	0.000
52	E	340	LEU	0	-0.080	-0.024	14.978	0.056	0.056	0.000	0.000	0.000	0.000
53	E	341	LYS	1	0.958	0.977	15.080	-0.411	-0.411	0.000	0.000	0.000	0.000
54	E	342	GLY	0	0.059	0.044	13.994	0.082	0.082	0.000	0.000	0.000	0.000
55	E	343	ASP	-1	-0.798	-0.890	8.759	2.176	2.176	0.000	0.000	0.000	0.000
56	E	344	VAL	0	-0.045	-0.029	9.279	0.127	0.127	0.000	0.000	0.000	0.000
57	E	345	TYR	0	0.045	0.011	8.858	-0.154	-0.154	0.000	0.000	0.000	0.000
58	E	346	GLY	0	0.011	-0.009	11.166	-0.116	-0.116	0.000	0.000	0.000	0.000
59	E	347	LYS	1	0.923	0.958	10.896	-0.173	-0.173	0.000	0.000	0.000	0.000
60	E	348	ILE	0	0.021	0.020	10.473	-0.054	-0.054	0.000	0.000	0.000	0.000
61	E	349	ILE	0	-0.068	-0.035	13.176	0.093	0.093	0.000	0.000	0.000	0.000
62	E	350	PRO	0	0.057	0.042	15.951	0.011	0.011	0.000	0.000	0.000	0.000

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