FMO DATABASE

FMODB ID: 6N6RZ

Calculation Name: 3H00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H00

Chain ID: A

ChEMBL ID:

UniProt ID: Q70626

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	39
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-154699.771726
FMO2-HF: Nuclear repulsion	138124.711701
FMO2-HF: Total energy	-16575.060025
FMO2-MP2: Total energy	-16624.47364

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:1:ASN)

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

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.
-21.263	-18.396	16.484	-9.34	-10.01	0.02

Interaction energy analysis for fragmet #1(A:1:ASN)

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 : 0.009

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	0.117	0.059	2.715	-7.523	-1.403	3.456	-4.146	-5.429	-0.016
4	A	4	THR	0	-0.022	-0.030	1.766	-11.607	-15.121	13.028	-5.153	-4.361	0.036
5	A	5	SER	0	0.023	0.015	4.444	-1.146	-0.885	0.000	-0.041	-0.220	0.000
6	A	6	LEU	0	-0.002	0.021	6.453	-0.805	-0.805	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.022	-0.005	7.439	-0.359	-0.359	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.026	-0.013	6.570	-0.676	-0.676	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.012	0.001	9.966	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.003	-0.008	12.052	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.028	0.008	11.118	-0.142	-0.142	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.942	-0.967	13.796	0.965	0.965	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.941	-0.977	15.775	0.493	0.493	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.089	-0.064	17.282	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.005	-0.003	16.766	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.029	0.017	19.175	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.041	0.018	21.861	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.015	0.015	23.096	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.912	-0.964	24.575	0.300	0.300	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.851	0.907	25.728	-0.350	-0.350	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.086	-0.053	27.604	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.865	-0.920	28.702	0.229	0.229	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.022	-0.010	30.548	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.909	-0.947	32.325	0.190	0.190	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.044	-0.033	32.133	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.006	-0.002	33.274	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.798	-0.869	36.594	0.155	0.155	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.051	-0.039	37.604	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.907	-0.941	39.109	0.118	0.118	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.783	0.879	40.698	-0.161	-0.161	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.028	42.573	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.015	0.016	44.097	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.001	-0.004	43.961	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.030	-0.015	46.540	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.064	-0.016	48.578	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.019	-0.033	47.784	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.046	-0.018	46.109	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.026	-0.006	52.716	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.061	-0.001	54.197	-0.006	-0.006	0.000	0.000	0.000	0.000

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