FMO DATABASE

FMODB ID: 72GMK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-125807.348664
FMO2-HF: Nuclear repulsion	111778.968558
FMO2-HF: Total energy	-14028.380106
FMO2-MP2: Total energy	-14070.848095

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.
-496.833	-1379.324	2290.063	-1342.158	-65.412	0.331

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 : 0.282 / q_NPA : 0.284

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	1.030	1.047	3.834	-10.238	-5.606	-0.044	-2.587	-2.001	-0.007
4	T	69	LYN	0	-0.369	-0.254	1.452	-503.226	-1368.053	2290.598	-1365.297	-60.474	0.295
5	T	70	ARG	1	0.893	0.960	2.817	17.093	-5.790	-0.491	25.865	-2.490	0.043
6	T	71	GLN	0	0.093	0.034	4.139	0.118	0.398	0.000	-0.069	-0.211	0.000
7	T	72	ASN	0	-0.053	-0.043	4.059	0.396	0.703	0.000	-0.070	-0.236	0.000
8	T	73	LYS	1	0.906	0.960	5.881	-0.456	-0.456	0.000	0.000	0.000	0.000
9	T	74	ASP	-1	-0.764	-0.886	8.058	0.590	0.590	0.000	0.000	0.000	0.000
10	T	75	LEU	0	-0.018	-0.012	9.437	-0.090	-0.090	0.000	0.000	0.000	0.000
11	T	76	ILE	0	-0.022	-0.025	9.658	-0.172	-0.172	0.000	0.000	0.000	0.000
12	T	77	GLU	-1	-0.836	-0.927	11.476	-0.114	-0.114	0.000	0.000	0.000	0.000
13	T	78	LEU	0	-0.070	-0.041	13.315	-0.117	-0.117	0.000	0.000	0.000	0.000
14	T	79	GLN	0	0.091	0.002	14.699	-0.079	-0.079	0.000	0.000	0.000	0.000
15	T	80	ALA	0	-0.066	0.006	14.830	-0.074	-0.074	0.000	0.000	0.000	0.000
16	T	81	LEU	0	0.028	0.001	16.658	-0.096	-0.096	0.000	0.000	0.000	0.000
17	T	82	ILE	0	-0.005	0.109	17.953	-0.005	-0.005	0.000	0.000	0.000	0.000
18	T	83	ASH	0	0.000	-0.019	19.851	-0.029	-0.029	0.000	0.000	0.000	0.000
19	T	84	SER	0	-0.026	-0.207	22.120	-0.034	-0.034	0.000	0.000	0.000	0.000
20	T	85	HIS	1	0.781	0.897	23.894	-0.330	-0.330	0.000	0.000	0.000	0.000
21	T	86	PHE	0	-0.010	0.084	24.312	-0.004	-0.004	0.000	0.000	0.000	0.000
22	T	87	GLU	-1	-0.888	-0.914	27.753	0.104	0.104	0.000	0.000	0.000	0.000
23	T	88	ALA	0	0.093	0.030	28.788	-0.012	-0.012	0.000	0.000	0.000	0.000
24	T	89	ARG	1	0.878	0.931	28.595	-0.233	-0.233	0.000	0.000	0.000	0.000
25	T	90	ARG	1	0.876	0.984	31.712	-0.149	-0.149	0.000	0.000	0.000	0.000
26	T	91	LYS	1	0.945	0.984	33.191	-0.084	-0.084	0.000	0.000	0.000	0.000
27	T	92	GLU	-1	-0.915	-0.966	34.223	0.138	0.138	0.000	0.000	0.000	0.000
28	T	93	GLU	-1	-0.931	-0.966	36.573	0.136	0.136	0.000	0.000	0.000	0.000
29	T	94	GLU	-1	-0.949	-0.982	36.761	0.106	0.106	0.000	0.000	0.000	0.000
30	T	95	GLU	-1	-0.906	-0.968	39.573	0.046	0.046	0.000	0.000	0.000	0.000
31	T	96	LEU	0	-0.039	-0.006	40.331	-0.006	-0.006	0.000	0.000	0.000	0.000
32	T	97	VAL	0	-0.048	-0.014	42.427	-0.002	-0.002	0.000	0.000	0.000	0.000
33	T	98	ALA	0	-0.015	0.007	43.781	-0.003	-0.003	0.000	0.000	0.000	0.000
34	T	99	LEU	0	-0.091	-0.033	44.737	-0.007	-0.007	0.000	0.000	0.000	0.000

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