FMO DATABASE

FMODB ID: R5N88

Calculation Name: 3O6Q-B-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O6Q

Chain ID: B

ChEMBL ID:

UniProt ID: O34853

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	45
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-144705.229178
FMO2-HF: Nuclear repulsion	127130.668565
FMO2-HF: Total energy	-17574.560614
FMO2-MP2: Total energy	-17626.134055

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(B:8:ACE )

Summations of interaction energy for fragment #1(B:8:ACE )

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.
1.614	2.666	-0.004	-0.463	-0.586	-0.001

Interaction energy analysis for fragmet #1(B:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.014

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	B	10	GLU	-1	-0.912	-0.950	3.877	0.703	1.755	-0.004	-0.463	-0.586	-0.001
4	B	11	PRO	0	0.024	0.032	6.216	0.241	0.241	0.000	0.000	0.000	0.000
5	B	12	ARG	1	0.896	0.941	9.202	0.386	0.386	0.000	0.000	0.000	0.000
6	B	13	ALA	0	0.016	0.007	11.609	-0.005	-0.005	0.000	0.000	0.000	0.000
7	B	14	ALA	0	0.049	0.022	15.181	0.025	0.025	0.000	0.000	0.000	0.000
8	B	15	LYS	1	0.960	0.965	17.390	0.061	0.061	0.000	0.000	0.000	0.000
9	B	16	PRO	0	-0.013	0.016	17.553	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	17	PHE	0	0.022	0.006	20.398	0.016	0.016	0.000	0.000	0.000	0.000
11	B	18	LYS	1	0.943	0.963	20.565	0.034	0.034	0.000	0.000	0.000	0.000
12	B	19	ILE	0	0.040	0.016	23.531	0.008	0.008	0.000	0.000	0.000	0.000
13	B	20	LEU	0	0.003	0.015	24.229	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	21	LYS	1	0.986	0.991	26.487	0.066	0.066	0.000	0.000	0.000	0.000
15	B	22	LYS	1	0.982	0.980	27.699	0.023	0.023	0.000	0.000	0.000	0.000
16	B	23	ARG	1	0.927	0.972	30.295	0.030	0.030	0.000	0.000	0.000	0.000
17	B	24	SER	0	-0.021	-0.016	32.370	0.003	0.003	0.000	0.000	0.000	0.000
18	B	25	THR	0	0.028	0.007	35.653	0.001	0.001	0.000	0.000	0.000	0.000
19	B	26	THR	0	0.024	0.034	36.517	0.001	0.001	0.000	0.000	0.000	0.000
20	B	27	SER	0	-0.018	-0.025	37.042	0.000	0.000	0.000	0.000	0.000	0.000
21	B	28	VAL	0	0.038	0.014	36.033	0.000	0.000	0.000	0.000	0.000	0.000
22	B	29	ALA	0	0.025	0.032	38.367	0.001	0.001	0.000	0.000	0.000	0.000
23	B	30	SER	0	-0.007	-0.008	36.331	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	31	TYR	0	0.012	-0.003	33.859	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	32	GLN	0	0.038	0.014	35.986	0.002	0.002	0.000	0.000	0.000	0.000
26	B	33	VAL	0	-0.006	0.019	36.313	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	34	SER	0	0.012	0.007	38.245	0.002	0.002	0.000	0.000	0.000	0.000
28	B	35	PRO	0	0.090	0.010	40.797	0.001	0.001	0.000	0.000	0.000	0.000
29	B	36	HIS	0	-0.014	0.007	40.286	0.002	0.002	0.000	0.000	0.000	0.000
30	B	37	THR	0	0.017	-0.002	36.998	0.000	0.000	0.000	0.000	0.000	0.000
31	B	38	ALA	0	0.025	0.019	38.862	0.001	0.001	0.000	0.000	0.000	0.000
32	B	39	ARG	1	0.963	0.968	40.354	0.015	0.015	0.000	0.000	0.000	0.000
33	B	40	ILE	0	0.017	0.027	37.841	0.001	0.001	0.000	0.000	0.000	0.000
34	B	41	PHE	0	-0.037	-0.021	33.228	0.001	0.001	0.000	0.000	0.000	0.000
35	B	42	LYS	1	0.833	0.901	38.172	0.004	0.004	0.000	0.000	0.000	0.000
36	B	43	GLU	-1	-0.899	-0.945	41.249	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	44	ASN	0	-0.014	-0.010	36.330	0.001	0.001	0.000	0.000	0.000	0.000
38	B	45	GLU	-1	-0.886	-0.936	37.786	0.000	0.000	0.000	0.000	0.000	0.000
39	B	46	ARG	1	0.969	0.980	39.197	0.006	0.006	0.000	0.000	0.000	0.000
40	B	47	LEU	0	0.071	0.045	41.843	0.000	0.000	0.000	0.000	0.000	0.000
41	B	48	ILE	0	-0.104	-0.060	35.767	0.000	0.000	0.000	0.000	0.000	0.000
42	B	49	ASP	-1	-0.968	-0.993	39.728	0.005	0.005	0.000	0.000	0.000	0.000
43	B	50	GLU	-1	-0.969	-0.971	41.759	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	51	TYR	0	-0.113	-0.035	41.326	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	52	NME	0	-0.023	-0.007	41.106	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ACE )