FMO DATABASE

FMODB ID: 2J2LR

Calculation Name: 2Z5H-T-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z5H

Chain ID: T

ChEMBL ID:

UniProt ID: P03069

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	34
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-125205.223249
FMO2-HF: Nuclear repulsion	111174.025199
FMO2-HF: Total energy	-14031.19805
FMO2-MP2: Total energy	-14073.342442

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(T:66:ILE)

Summations of interaction energy for fragment #1(T:66:ILE)

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.
-2.546	-11.614	17.511	1.724	-10.166	-0.011

Interaction energy analysis for fragmet #1(T:66:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.019

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	T	68	LYS	1	1.057	1.057	3.834	-6.883	-2.444	-0.046	-2.416	-1.977	-0.007
4	T	69	LYN	0	0.014	-0.035	1.901	1.357	-4.686	17.347	-4.869	-6.435	0.007
5	T	70	ARG	1	0.910	0.988	2.642	3.818	-4.069	0.211	9.076	-1.400	-0.011
6	T	71	GLN	0	0.055	0.010	4.170	-0.097	0.142	0.000	-0.043	-0.195	0.000
7	T	72	ASN	0	-0.032	-0.025	4.055	-0.348	-0.164	-0.001	-0.024	-0.159	0.000
8	T	73	LYS	1	0.783	0.872	5.751	-0.390	-0.390	0.000	0.000	0.000	0.000
9	T	74	ASP	-1	-0.761	-0.871	8.019	0.299	0.299	0.000	0.000	0.000	0.000
10	T	75	LEU	0	-0.010	0.002	9.329	-0.036	-0.036	0.000	0.000	0.000	0.000
11	T	76	ILE	0	0.000	-0.011	9.786	-0.065	-0.065	0.000	0.000	0.000	0.000
12	T	77	GLU	-1	-0.761	-0.884	11.415	0.026	0.026	0.000	0.000	0.000	0.000
13	T	78	LEU	0	-0.045	-0.012	13.263	-0.033	-0.033	0.000	0.000	0.000	0.000
14	T	79	GLN	0	-0.035	-0.037	14.696	-0.032	-0.032	0.000	0.000	0.000	0.000
15	T	80	ALA	0	-0.020	-0.002	14.843	-0.024	-0.024	0.000	0.000	0.000	0.000
16	T	81	LEU	0	0.008	-0.007	16.591	-0.030	-0.030	0.000	0.000	0.000	0.000
17	T	82	ILE	0	0.030	0.060	18.754	-0.004	-0.004	0.000	0.000	0.000	0.000
18	T	83	ASH	0	-0.035	-0.019	20.254	-0.015	-0.015	0.000	0.000	0.000	0.000
19	T	84	SER	0	-0.021	-0.054	22.088	-0.013	-0.013	0.000	0.000	0.000	0.000
20	T	85	HIS	1	0.822	0.925	23.840	-0.125	-0.125	0.000	0.000	0.000	0.000
21	T	86	PHE	0	-0.003	-0.022	25.076	-0.003	-0.003	0.000	0.000	0.000	0.000
22	T	87	GLU	-1	-0.904	-0.940	27.691	0.042	0.042	0.000	0.000	0.000	0.000
23	T	88	ALA	0	0.082	0.042	28.736	-0.004	-0.004	0.000	0.000	0.000	0.000
24	T	89	ARG	1	0.761	0.871	30.160	-0.075	-0.075	0.000	0.000	0.000	0.000
25	T	90	ARG	1	0.846	0.910	31.604	-0.053	-0.053	0.000	0.000	0.000	0.000
26	T	91	LYS	1	0.846	0.921	33.148	-0.034	-0.034	0.000	0.000	0.000	0.000
27	T	92	GLU	-1	-0.889	-0.941	34.342	0.058	0.058	0.000	0.000	0.000	0.000
28	T	93	GLU	-1	-0.878	-0.934	35.932	0.061	0.061	0.000	0.000	0.000	0.000
29	T	94	GLU	-1	-0.852	-0.911	36.803	0.040	0.040	0.000	0.000	0.000	0.000
30	T	95	GLU	-1	-0.789	-0.895	39.462	0.024	0.024	0.000	0.000	0.000	0.000
31	T	96	LEU	0	-0.041	-0.013	40.445	-0.002	-0.002	0.000	0.000	0.000	0.000
32	T	97	VAL	0	-0.045	-0.014	42.485	-0.001	-0.001	0.000	0.000	0.000	0.000
33	T	98	ALA	0	-0.017	0.007	43.734	-0.002	-0.002	0.000	0.000	0.000	0.000
34	T	99	LEU	0	-0.082	-0.027	44.738	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:66:ILE)