FMO DATABASE

FMODB ID: 984L2

Calculation Name: 2P58-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P58

Chain ID: B

ChEMBL ID:

UniProt ID: O68690

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	38
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-159853.074887
FMO2-HF: Nuclear repulsion	144290.437294
FMO2-HF: Total energy	-15562.637593
FMO2-MP2: Total energy	-15607.484142

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(B:50:LEU)

Summations of interaction energy for fragment #1(B:50: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.
-7.209	-0.871	9.831	-4.283	-11.886	-0.015

Interaction energy analysis for fragmet #1(B:50:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.021

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	52	ALA	0	0.060	0.021	3.658	-1.302	0.087	0.022	-0.609	-0.802	0.001
4	B	53	ASP	-1	-0.862	-0.937	5.742	-0.684	-0.684	0.000	0.000	0.000	0.000
5	B	54	LEU	0	-0.034	-0.004	2.637	-1.072	0.269	0.462	-0.308	-1.495	0.000
6	B	55	GLN	0	0.006	-0.013	3.042	-1.266	0.277	0.096	-0.551	-1.088	-0.003
7	B	56	HIS	0	0.011	-0.003	4.505	0.213	0.336	0.000	-0.019	-0.103	0.000
8	B	57	SER	0	-0.014	-0.005	7.374	0.226	0.226	0.000	0.000	0.000	0.000
9	B	58	ILE	0	0.014	0.008	2.570	-0.240	0.029	0.886	-0.154	-1.001	-0.001
10	B	59	ASN	0	-0.027	-0.017	6.686	0.137	0.137	0.000	0.000	0.000	0.000
11	B	60	LYS	1	0.923	0.963	9.029	0.467	0.467	0.000	0.000	0.000	0.000
12	B	61	TRP	0	0.043	0.017	6.120	0.064	0.064	0.000	0.000	0.000	0.000
13	B	62	SER	0	-0.058	-0.034	11.579	0.033	0.033	0.000	0.000	0.000	0.000
14	B	63	VAL	0	0.037	0.007	14.018	0.022	0.022	0.000	0.000	0.000	0.000
15	B	64	ILE	0	-0.043	-0.009	12.736	0.015	0.015	0.000	0.000	0.000	0.000
16	B	65	TYR	0	-0.016	-0.016	12.250	0.024	0.024	0.000	0.000	0.000	0.000
17	B	66	ASN	0	-0.024	0.004	16.846	0.010	0.010	0.000	0.000	0.000	0.000
18	B	67	ILE	0	0.008	0.023	12.751	0.016	0.016	0.000	0.000	0.000	0.000
19	B	68	ASN	0	0.068	0.030	15.620	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	69	SER	0	0.069	0.006	12.919	0.009	0.009	0.000	0.000	0.000	0.000
21	B	70	THR	0	-0.033	-0.011	12.258	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	71	ILE	0	0.048	0.039	12.768	0.016	0.016	0.000	0.000	0.000	0.000
23	B	72	VAL	0	0.024	0.022	8.363	0.021	0.021	0.000	0.000	0.000	0.000
24	B	73	ARG	1	0.960	0.975	8.145	0.140	0.140	0.000	0.000	0.000	0.000
25	B	74	SER	0	-0.010	0.003	8.043	0.044	0.044	0.000	0.000	0.000	0.000
26	B	75	MET	0	0.022	0.001	8.720	0.037	0.037	0.000	0.000	0.000	0.000
27	B	76	LYS	1	0.880	0.946	2.279	-0.282	0.216	2.061	-0.608	-1.952	0.005
28	B	77	ASP	-1	-0.905	-0.961	4.250	-0.047	0.105	-0.001	-0.036	-0.115	0.000
29	B	78	LEU	0	-0.026	-0.010	6.436	0.104	0.104	0.000	0.000	0.000	0.000
30	B	79	MET	0	-0.009	0.003	4.079	-0.348	-0.016	0.004	-0.058	-0.279	0.000
31	B	80	GLN	0	0.038	0.003	2.045	-2.651	-2.600	6.074	-1.790	-4.334	-0.016
32	B	81	GLY	0	0.049	0.024	3.941	0.035	0.163	0.003	-0.028	-0.102	0.000
33	B	82	ILE	0	-0.070	-0.043	7.344	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	83	LEU	0	0.005	0.000	2.770	-0.552	-0.040	0.224	-0.122	-0.615	-0.001
35	B	84	GLN	0	-0.049	-0.025	5.842	0.085	0.085	0.000	0.000	0.000	0.000
36	B	85	LYS	1	0.912	0.969	8.072	-0.417	-0.417	0.000	0.000	0.000	0.000
37	B	86	PHE	0	-0.049	-0.006	10.215	-0.089	-0.089	0.000	0.000	0.000	0.000
38	B	87	PRO	0	0.019	0.019	11.959	0.064	0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:50:LEU)