FMO DATABASE

FMODB ID: NNZ8Q

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-138450.701233
FMO2-HF: Nuclear repulsion	124924.566292
FMO2-HF: Total energy	-13526.134941
FMO2-MP2: Total energy	-13565.513488

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.
0.721	2.789	0.015	-0.765	-1.317	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 : 0.030 / 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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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	0.051	0.011	3.576	-1.438	-0.117	-0.003	-0.575	-0.743
4	A	298	SER	0	0.000	0.001	3.446	-0.272	0.214	0.018	-0.131	-0.372
5	A	299	LYS	1	0.883	0.942	4.235	1.717	1.978	0.000	-0.059	-0.202
6	A	300	ILE	0	0.043	0.020	6.421	0.456	0.456	0.000	0.000	0.000
7	A	301	ALA	0	0.003	0.003	8.277	0.187	0.187	0.000	0.000	0.000
8	A	302	GLN	0	-0.005	0.001	8.444	0.234	0.234	0.000	0.000	0.000
9	A	303	LEU	0	0.026	0.027	10.519	0.129	0.129	0.000	0.000	0.000
10	A	304	VAL	0	0.005	0.002	12.440	0.067	0.067	0.000	0.000	0.000
11	A	305	SER	0	-0.130	-0.071	13.433	0.067	0.067	0.000	0.000	0.000
12	A	306	MET	0	-0.059	-0.028	13.105	0.045	0.045	0.000	0.000	0.000
13	A	307	GLY	0	-0.035	-0.011	17.137	0.034	0.034	0.000	0.000	0.000
14	A	308	PHE	0	-0.021	0.002	15.705	0.019	0.019	0.000	0.000	0.000
15	A	309	ASP	-1	-0.869	-0.946	16.994	-0.156	-0.156	0.000	0.000	0.000
16	A	310	PRO	0	-0.028	-0.036	13.789	-0.014	-0.014	0.000	0.000	0.000
17	A	311	LEU	0	-0.046	-0.013	13.871	-0.003	-0.003	0.000	0.000	0.000
18	A	312	GLU	-1	-0.784	-0.893	15.675	-0.124	-0.124	0.000	0.000	0.000
19	A	313	ALA	0	0.021	0.011	12.244	-0.001	-0.001	0.000	0.000	0.000
20	A	314	ALA	0	-0.034	-0.027	10.970	-0.026	-0.026	0.000	0.000	0.000
21	A	315	GLN	0	-0.010	-0.011	12.034	0.037	0.037	0.000	0.000	0.000
22	A	316	ALA	0	0.029	0.029	14.157	0.029	0.029	0.000	0.000	0.000
23	A	317	LEU	0	-0.026	-0.029	7.849	-0.038	-0.038	0.000	0.000	0.000
24	A	318	ASP	-1	-0.984	-0.974	10.742	0.283	0.283	0.000	0.000	0.000
25	A	319	ALA	0	0.032	0.021	12.235	0.028	0.028	0.000	0.000	0.000
26	A	320	ALA	0	-0.033	-0.016	11.968	0.020	0.020	0.000	0.000	0.000
27	A	321	ASN	0	-0.076	-0.034	11.045	0.033	0.033	0.000	0.000	0.000
28	A	322	GLY	0	-0.029	-0.013	7.234	0.075	0.075	0.000	0.000	0.000
29	A	323	ASP	-1	-0.893	-0.935	7.271	-0.478	-0.478	0.000	0.000	0.000
30	A	324	LEU	0	0.010	-0.022	8.124	-0.059	-0.059	0.000	0.000	0.000
31	A	325	ASP	-1	-0.878	-0.926	10.098	-0.294	-0.294	0.000	0.000	0.000
32	A	326	VAL	0	-0.020	-0.009	13.255	0.035	0.035	0.000	0.000	0.000
33	A	327	ALA	0	-0.004	-0.008	11.975	0.022	0.022	0.000	0.000	0.000
34	A	328	ALA	0	0.022	-0.001	13.795	0.020	0.020	0.000	0.000	0.000
35	A	329	SER	0	-0.064	-0.044	15.444	0.034	0.034	0.000	0.000	0.000
36	A	330	PHE	0	-0.086	-0.046	15.995	0.022	0.022	0.000	0.000	0.000
37	A	331	LEU	0	-0.020	0.002	15.102	0.014	0.014	0.000	0.000	0.000
38	A	332	LEU	0	-0.064	-0.001	19.123	0.017	0.017	0.000	0.000	0.000

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