FMO DATABASE

FMODB ID: LZ4Y9

Calculation Name: 5LSK-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSK

Chain ID: P

ChEMBL ID:

UniProt ID: Q03188

Base Structure: X-ray

Registration Date: 2023-09-19

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	43
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-163137.870754
FMO2-HF: Nuclear repulsion	144925.010007
FMO2-HF: Total energy	-18212.860748
FMO2-MP2: Total energy	-18264.920937

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(P:6:LEU)

Summations of interaction energy for fragment #1(P:6:LEU)

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.
1.287	5.321	0.019	-2.14	-1.913	0.005

Interaction energy analysis for fragmet #1(P:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.014

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	P	8	HIS	0	-0.037	-0.003	3.035	-0.712	3.322	0.019	-2.140	-1.913	0.005
4	P	9	LEU	0	0.016	0.007	5.201	0.942	0.942	0.000	0.000	0.000	0.000
5	P	10	LYS	1	0.956	0.976	7.647	0.145	0.145	0.000	0.000	0.000	0.000
6	P	11	ASN	0	0.031	0.008	11.415	0.016	0.016	0.000	0.000	0.000	0.000
7	P	12	GLY	0	-0.015	0.002	12.935	0.052	0.052	0.000	0.000	0.000	0.000
8	P	13	TYR	0	0.011	0.000	15.701	0.043	0.043	0.000	0.000	0.000	0.000
9	P	14	ARG	1	0.909	0.947	17.716	0.216	0.216	0.000	0.000	0.000	0.000
10	P	15	ARG	1	0.984	0.982	21.423	0.193	0.193	0.000	0.000	0.000	0.000
11	P	16	ARG	1	0.981	0.997	23.323	0.101	0.101	0.000	0.000	0.000	0.000
12	P	17	PHE	0	0.020	0.009	24.499	-0.007	-0.007	0.000	0.000	0.000	0.000
13	P	18	CYS	0	0.011	0.004	26.472	0.004	0.004	0.000	0.000	0.000	0.000
14	P	19	ARG	1	0.930	0.969	25.206	0.011	0.011	0.000	0.000	0.000	0.000
15	P	20	PRO	0	0.024	0.026	29.075	-0.005	-0.005	0.000	0.000	0.000	0.000
16	P	21	SER	0	0.006	-0.025	31.638	-0.001	-0.001	0.000	0.000	0.000	0.000
17	P	22	ARG	1	0.758	0.889	34.284	0.000	0.000	0.000	0.000	0.000	0.000
18	P	23	ALA	0	0.029	0.008	36.670	-0.003	-0.003	0.000	0.000	0.000	0.000
19	P	24	ARG	1	0.879	0.916	39.456	-0.008	-0.008	0.000	0.000	0.000	0.000
20	P	25	ASP	-1	-0.782	-0.860	37.464	-0.017	-0.017	0.000	0.000	0.000	0.000
21	P	26	ILE	0	0.016	0.029	37.819	0.002	0.002	0.000	0.000	0.000	0.000
22	P	27	ASN	0	-0.032	-0.023	36.602	-0.002	-0.002	0.000	0.000	0.000	0.000
23	P	28	THR	0	-0.006	-0.022	36.879	-0.002	-0.002	0.000	0.000	0.000	0.000
24	P	29	GLU	-1	-0.777	-0.878	39.002	0.013	0.013	0.000	0.000	0.000	0.000
25	P	30	GLN	0	-0.010	0.005	41.133	0.001	0.001	0.000	0.000	0.000	0.000
26	P	31	GLY	0	0.001	-0.002	40.361	0.001	0.001	0.000	0.000	0.000	0.000
27	P	32	GLN	0	-0.051	-0.049	39.715	-0.001	-0.001	0.000	0.000	0.000	0.000
28	P	33	ASN	0	-0.036	-0.020	40.154	0.001	0.001	0.000	0.000	0.000	0.000
29	P	34	VAL	0	0.016	0.009	35.192	0.003	0.003	0.000	0.000	0.000	0.000
30	P	35	LEU	0	0.000	-0.014	34.551	0.004	0.004	0.000	0.000	0.000	0.000
31	P	36	GLU	-1	-0.841	-0.902	34.220	0.056	0.056	0.000	0.000	0.000	0.000
32	P	37	ILE	0	0.010	0.000	33.042	0.004	0.004	0.000	0.000	0.000	0.000
33	P	38	LEU	0	-0.035	-0.018	29.496	0.001	0.001	0.000	0.000	0.000	0.000
34	P	39	GLN	0	-0.009	0.000	29.270	0.012	0.012	0.000	0.000	0.000	0.000
35	P	40	ASP	-1	-0.909	-0.950	29.601	0.082	0.082	0.000	0.000	0.000	0.000
36	P	41	CYS	0	-0.116	-0.052	26.969	-0.008	-0.008	0.000	0.000	0.000	0.000
37	P	42	PHE	0	-0.071	-0.027	22.945	0.003	0.003	0.000	0.000	0.000	0.000
38	P	43	GLU	-1	-0.914	-0.973	24.915	0.159	0.159	0.000	0.000	0.000	0.000
39	P	44	GLU	-1	-0.852	-0.883	25.395	0.072	0.072	0.000	0.000	0.000	0.000
40	P	45	LYS	1	0.798	0.863	24.036	-0.082	-0.082	0.000	0.000	0.000	0.000
41	P	46	SER	0	-0.039	-0.019	19.549	-0.005	-0.005	0.000	0.000	0.000	0.000
42	P	47	LEU	0	0.027	0.015	21.087	-0.003	-0.003	0.000	0.000	0.000	0.000
43	P	48	ALA	0	-0.007	0.012	17.931	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:6:LEU)