FMO DATABASE

FMODB ID: Z6YGN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-155001.588383
FMO2-HF: Nuclear repulsion	138426.218542
FMO2-HF: Total energy	-16575.369841
FMO2-MP2: Total energy	-16624.794873

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.
-19.965	-17.457	15.689	-8.553	-9.642	0.013

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 : 0.033 / q_NPA : 0.012

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	0.094	0.049	2.567	-7.107	-2.773	5.168	-4.017	-5.484	-0.020
4	A	4	THR	0	-0.009	-0.012	1.814	-11.512	-13.585	10.522	-4.507	-3.941	0.033
5	A	5	SER	0	0.005	-0.004	4.612	-0.683	-0.436	-0.001	-0.029	-0.217	0.000
6	A	6	LEU	0	-0.014	0.012	6.597	-0.666	-0.666	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.010	0.001	7.543	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.023	-0.004	6.746	-0.572	-0.572	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.003	-0.007	10.072	-0.260	-0.260	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.012	0.012	12.408	-0.173	-0.173	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.037	-0.006	11.335	-0.130	-0.130	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.914	-0.950	14.150	0.965	0.965	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.940	-0.963	16.053	0.411	0.411	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.073	-0.050	17.549	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.000	-0.003	16.644	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.013	-0.018	19.213	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.011	0.002	22.024	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.034	-0.017	23.233	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.872	-0.923	24.568	0.282	0.282	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.861	0.913	25.953	-0.322	-0.322	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.055	-0.046	27.512	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.893	-0.931	28.616	0.209	0.209	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.032	-0.032	30.542	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.904	-0.944	32.091	0.174	0.174	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.027	-0.018	32.344	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.022	0.018	33.320	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.822	-0.885	36.646	0.147	0.147	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.043	-0.027	37.479	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.902	-0.940	39.277	0.108	0.108	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.815	0.886	40.742	-0.154	-0.154	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.025	42.393	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.007	0.008	43.923	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.030	-0.018	43.672	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.030	-0.020	46.349	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.030	-0.008	48.525	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.043	-0.027	47.587	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.038	-0.026	45.915	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.035	0.001	52.552	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.078	-0.023	54.131	-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)