FMO DATABASE

FMODB ID: 89G7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-138539.74955
FMO2-HF: Nuclear repulsion	125013.721917
FMO2-HF: Total energy	-13526.027633
FMO2-MP2: Total energy	-13565.41788

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.
0.249	2.31	0.033	-0.749	-1.343	0

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 : 0.034 / q_NPA : 0.006

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].
3	A	297	ASN	0	0.056	0.012	3.688	-1.833	-0.476	-0.004	-0.592	-0.760
4	A	298	SER	0	-0.008	0.002	3.229	-0.170	0.240	0.034	-0.088	-0.355
5	A	299	LYS	1	0.876	0.927	3.824	1.646	1.940	0.003	-0.069	-0.228
6	A	300	ILE	0	0.043	0.020	6.422	0.414	0.414	0.000	0.000	0.000
7	A	301	ALA	0	-0.001	0.000	8.280	0.155	0.155	0.000	0.000	0.000
8	A	302	GLN	0	0.009	0.008	8.362	0.213	0.213	0.000	0.000	0.000
9	A	303	LEU	0	0.026	0.048	10.519	0.119	0.119	0.000	0.000	0.000
10	A	304	VAL	0	0.005	0.005	12.440	0.061	0.061	0.000	0.000	0.000
11	A	305	SER	0	-0.139	-0.098	13.386	0.047	0.047	0.000	0.000	0.000
12	A	306	MET	0	-0.059	-0.029	13.279	0.041	0.041	0.000	0.000	0.000
13	A	307	GLY	0	-0.039	-0.013	17.137	0.030	0.030	0.000	0.000	0.000
14	A	308	PHE	0	-0.024	0.005	15.959	0.018	0.018	0.000	0.000	0.000
15	A	309	ASP	-1	-0.887	-0.954	16.994	-0.121	-0.121	0.000	0.000	0.000
16	A	310	PRO	0	-0.015	-0.033	14.068	-0.008	-0.008	0.000	0.000	0.000
17	A	311	LEU	0	-0.033	-0.012	13.871	0.006	0.006	0.000	0.000	0.000
18	A	312	GLU	-1	-0.783	-0.889	15.675	-0.087	-0.087	0.000	0.000	0.000
19	A	313	ALA	0	0.023	0.013	12.202	-0.003	-0.003	0.000	0.000	0.000
20	A	314	ALA	0	-0.042	-0.029	10.967	-0.023	-0.023	0.000	0.000	0.000
21	A	315	GLN	0	-0.019	-0.016	12.034	0.032	0.032	0.000	0.000	0.000
22	A	316	ALA	0	0.040	0.033	14.156	0.022	0.022	0.000	0.000	0.000
23	A	317	LEU	0	-0.035	-0.032	7.816	-0.044	-0.044	0.000	0.000	0.000
24	A	318	ASP	-1	-0.991	-0.978	10.744	0.293	0.293	0.000	0.000	0.000
25	A	319	ALA	0	0.029	0.022	12.237	0.018	0.018	0.000	0.000	0.000
26	A	320	ALA	0	-0.038	-0.017	11.981	0.011	0.011	0.000	0.000	0.000
27	A	321	ASN	0	-0.037	-0.012	11.061	0.010	0.010	0.000	0.000	0.000
28	A	322	GLY	0	-0.043	-0.025	7.237	0.059	0.059	0.000	0.000	0.000
29	A	323	ASP	-1	-0.884	-0.930	7.272	-0.493	-0.493	0.000	0.000	0.000
30	A	324	LEU	0	0.013	-0.019	8.168	-0.047	-0.047	0.000	0.000	0.000
31	A	325	ASP	-1	-0.883	-0.929	10.099	-0.281	-0.281	0.000	0.000	0.000
32	A	326	VAL	0	-0.029	-0.012	13.258	0.035	0.035	0.000	0.000	0.000
33	A	327	ALA	0	0.001	-0.010	12.000	0.024	0.024	0.000	0.000	0.000
34	A	328	ALA	0	0.026	-0.001	13.799	0.021	0.021	0.000	0.000	0.000
35	A	329	SER	0	-0.058	-0.033	15.444	0.033	0.033	0.000	0.000	0.000
36	A	330	PHE	0	-0.082	-0.039	15.918	0.022	0.022	0.000	0.000	0.000
37	A	331	LEU	0	-0.026	-0.006	15.201	0.013	0.013	0.000	0.000	0.000
38	A	332	LEU	0	-0.069	-0.004	19.123	0.016	0.016	0.000	0.000	0.000

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