FMO DATABASE

FMODB ID: 82Y2Y

Calculation Name: 3O6Q-B-Xray372

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: 2023-06-20

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	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	43
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-142579.93408
FMO2-HF: Nuclear repulsion	125176.801158
FMO2-HF: Total energy	-17403.132922
FMO2-MP2: Total energy	-17454.160688

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:9:CYM)

Summations of interaction energy for fragment #1(B:9:CYM)

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.
-100.396	-97.477	-0.029	-1.537	-1.353	0.008

Interaction energy analysis for fragmet #1(B:9:CYM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.952

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	11	PRO	0	0.008	0.020	3.772	-8.132	-5.213	-0.029	-1.537	-1.353	0.008
4	B	12	ARG	1	0.883	0.934	6.091	-34.920	-34.920	0.000	0.000	0.000	0.000
5	B	13	ALA	0	0.009	0.003	9.467	-0.285	-0.285	0.000	0.000	0.000	0.000
6	B	14	ALA	0	0.047	0.021	12.899	-0.496	-0.496	0.000	0.000	0.000	0.000
7	B	15	LYS	1	0.955	0.961	15.755	-14.280	-14.280	0.000	0.000	0.000	0.000
8	B	16	PRO	0	-0.009	0.019	15.437	-0.612	-0.612	0.000	0.000	0.000	0.000
9	B	17	PHE	0	0.017	0.003	17.991	-0.675	-0.675	0.000	0.000	0.000	0.000
10	B	18	LYS	1	0.946	0.965	18.549	-14.076	-14.076	0.000	0.000	0.000	0.000
11	B	19	ILE	0	0.036	0.015	20.760	-0.685	-0.685	0.000	0.000	0.000	0.000
12	B	20	LEU	0	0.006	0.017	21.143	0.480	0.480	0.000	0.000	0.000	0.000
13	B	21	LYS	1	0.986	0.991	22.744	-12.122	-12.122	0.000	0.000	0.000	0.000
14	B	22	LYS	1	0.985	0.982	23.810	-10.479	-10.479	0.000	0.000	0.000	0.000
15	B	23	ARG	1	0.922	0.967	26.390	-10.195	-10.195	0.000	0.000	0.000	0.000
16	B	24	SER	0	-0.017	-0.015	28.268	-0.149	-0.149	0.000	0.000	0.000	0.000
17	B	25	THR	0	0.024	0.006	31.731	-0.095	-0.095	0.000	0.000	0.000	0.000
18	B	26	THR	0	0.024	0.034	32.161	-0.173	-0.173	0.000	0.000	0.000	0.000
19	B	27	SER	0	-0.018	-0.026	33.069	0.196	0.196	0.000	0.000	0.000	0.000
20	B	28	VAL	0	0.037	0.015	31.974	-0.163	-0.163	0.000	0.000	0.000	0.000
21	B	29	ALA	0	0.025	0.032	34.807	0.038	0.038	0.000	0.000	0.000	0.000
22	B	30	SER	0	-0.007	-0.008	33.188	0.188	0.188	0.000	0.000	0.000	0.000
23	B	31	TYR	0	0.014	-0.003	30.738	-0.107	-0.107	0.000	0.000	0.000	0.000
24	B	32	GLN	0	0.036	0.013	32.864	-0.200	-0.200	0.000	0.000	0.000	0.000
25	B	33	VAL	0	-0.004	0.020	33.583	0.082	0.082	0.000	0.000	0.000	0.000
26	B	34	SER	0	0.011	0.007	35.346	-0.268	-0.268	0.000	0.000	0.000	0.000
27	B	35	PRO	0	0.089	0.010	37.755	0.074	0.074	0.000	0.000	0.000	0.000
28	B	36	HIS	0	-0.014	0.006	37.116	-0.171	-0.171	0.000	0.000	0.000	0.000
29	B	37	THR	0	0.017	-0.001	33.833	0.056	0.056	0.000	0.000	0.000	0.000
30	B	38	ALA	0	0.027	0.020	36.224	0.085	0.085	0.000	0.000	0.000	0.000
31	B	39	ARG	1	0.959	0.967	37.788	-7.317	-7.317	0.000	0.000	0.000	0.000
32	B	40	ILE	0	0.021	0.028	35.260	-0.042	-0.042	0.000	0.000	0.000	0.000
33	B	41	PHE	0	-0.038	-0.021	30.598	0.073	0.073	0.000	0.000	0.000	0.000
34	B	42	LYS	1	0.832	0.901	35.844	-8.205	-8.205	0.000	0.000	0.000	0.000
35	B	43	GLU	-1	-0.901	-0.946	39.112	7.221	7.221	0.000	0.000	0.000	0.000
36	B	44	ASN	0	-0.013	-0.010	34.015	-0.200	-0.200	0.000	0.000	0.000	0.000
37	B	45	GLU	-1	-0.883	-0.936	35.988	8.070	8.070	0.000	0.000	0.000	0.000
38	B	46	ARG	1	0.968	0.979	37.416	-7.240	-7.240	0.000	0.000	0.000	0.000
39	B	47	LEU	0	0.070	0.045	39.900	-0.106	-0.106	0.000	0.000	0.000	0.000
40	B	48	ILE	0	-0.101	-0.057	34.071	0.029	0.029	0.000	0.000	0.000	0.000
41	B	49	ASP	-1	-0.966	-0.991	38.173	7.709	7.709	0.000	0.000	0.000	0.000
42	B	50	GLU	-1	-0.978	-0.975	40.441	6.833	6.833	0.000	0.000	0.000	0.000
43	B	51	TYR	0	-0.128	-0.039	39.884	-0.137	-0.137	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:9:CYM)