FMO DATABASE

FMODB ID: JQ4Y9

Calculation Name: 1Z96-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z96

Chain ID: A

ChEMBL ID:

UniProt ID: Q10256

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	38
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-138952.525985
FMO2-HF: Nuclear repulsion	125426.373429
FMO2-HF: Total energy	-13526.152557
FMO2-MP2: Total energy	-13565.526461

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(A:295:GLY)

Summations of interaction energy for fragment #1(A:295:GLY)

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.
0.606	3.092	0.208	-1.086	-1.608	-0.004

Interaction energy analysis for fragmet #1(A:295:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.001

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	A	297	ASN	0	0.041	0.009	3.552	-1.009	0.048	0.001	-0.421	-0.637	0.000
4	A	298	SER	0	0.009	0.001	3.086	-0.902	0.297	0.208	-0.604	-0.803	-0.004
5	A	299	LYS	1	0.885	0.946	4.420	1.512	1.742	-0.001	-0.061	-0.168	0.000
6	A	300	ILE	0	0.034	0.018	6.352	0.497	0.497	0.000	0.000	0.000	0.000
7	A	301	ALA	0	-0.006	-0.004	7.822	0.209	0.209	0.000	0.000	0.000	0.000
8	A	302	GLN	0	-0.016	-0.003	8.291	0.257	0.257	0.000	0.000	0.000	0.000
9	A	303	LEU	0	0.038	0.033	10.163	0.138	0.138	0.000	0.000	0.000	0.000
10	A	304	VAL	0	-0.002	0.000	12.084	0.071	0.071	0.000	0.000	0.000	0.000
11	A	305	SER	0	-0.124	-0.070	12.991	0.073	0.073	0.000	0.000	0.000	0.000
12	A	306	MET	0	-0.055	-0.024	12.817	0.056	0.056	0.000	0.000	0.000	0.000
13	A	307	GLY	0	-0.024	-0.007	16.759	0.039	0.039	0.000	0.000	0.000	0.000
14	A	308	PHE	0	-0.026	-0.003	15.336	0.019	0.019	0.000	0.000	0.000	0.000
15	A	309	ASP	-1	-0.864	-0.949	16.516	-0.200	-0.200	0.000	0.000	0.000	0.000
16	A	310	PRO	0	-0.042	-0.039	13.314	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	311	LEU	0	-0.049	-0.010	13.515	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	312	GLU	-1	-0.785	-0.895	15.438	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	313	ALA	0	0.024	0.013	11.930	0.005	0.005	0.000	0.000	0.000	0.000
20	A	314	ALA	0	-0.023	-0.022	10.815	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	315	GLN	0	-0.004	-0.010	11.876	0.057	0.057	0.000	0.000	0.000	0.000
22	A	316	ALA	0	0.022	0.027	14.107	0.040	0.040	0.000	0.000	0.000	0.000
23	A	317	LEU	0	-0.037	-0.031	7.730	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	318	ASP	-1	-0.982	-0.978	11.024	0.324	0.324	0.000	0.000	0.000	0.000
25	A	319	ALA	0	0.041	0.025	12.704	0.038	0.038	0.000	0.000	0.000	0.000
26	A	320	ALA	0	-0.037	-0.011	12.093	0.023	0.023	0.000	0.000	0.000	0.000
27	A	321	ASN	0	-0.092	-0.046	11.879	0.040	0.040	0.000	0.000	0.000	0.000
28	A	322	GLY	0	-0.003	0.007	7.824	0.153	0.153	0.000	0.000	0.000	0.000
29	A	323	ASP	-1	-0.910	-0.954	7.502	-0.365	-0.365	0.000	0.000	0.000	0.000
30	A	324	LEU	0	0.014	-0.017	8.241	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	325	ASP	-1	-0.871	-0.923	10.058	-0.264	-0.264	0.000	0.000	0.000	0.000
32	A	326	VAL	0	-0.012	0.002	13.582	0.025	0.025	0.000	0.000	0.000	0.000
33	A	327	ALA	0	0.010	0.004	11.831	0.012	0.012	0.000	0.000	0.000	0.000
34	A	328	ALA	0	0.019	-0.005	13.737	0.009	0.009	0.000	0.000	0.000	0.000
35	A	329	SER	0	-0.071	-0.053	15.418	0.029	0.029	0.000	0.000	0.000	0.000
36	A	330	PHE	0	-0.090	-0.044	16.111	0.023	0.023	0.000	0.000	0.000	0.000
37	A	331	LEU	0	-0.034	0.001	15.316	0.010	0.010	0.000	0.000	0.000	0.000
38	A	332	LEU	0	-0.060	-0.016	19.083	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:295:GLY)