FMO DATABASE

FMODB ID: 66L6Z

Calculation Name: 3M91-B-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M91

Chain ID: B

ChEMBL ID:

UniProt ID: P9WQN5

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	32
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-101121.284935
FMO2-HF: Nuclear repulsion	88738.11738
FMO2-HF: Total energy	-12383.167555
FMO2-MP2: Total energy	-12419.590469

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:21:SER )

Summations of interaction energy for fragment #1(B:21:SER )

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.
-5.265	-3.261	0.002	-0.911	-1.094	0.005

Interaction energy analysis for fragmet #1(B:21:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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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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	23	ALA	0	0.077	0.025	3.841	1.646	2.811	-0.011	-0.540	-0.613	0.002
4	B	24	ALA	0	0.059	0.044	6.842	0.318	0.318	0.000	0.000	0.000	0.000
5	B	25	GLY	0	-0.044	-0.028	4.493	-0.008	0.062	0.000	-0.008	-0.062	0.000
6	B	26	GLN	0	-0.042	-0.034	4.822	0.282	0.282	0.000	0.000	0.000	0.000
7	B	27	GLU	-1	-0.871	-0.929	6.177	0.211	0.211	0.000	0.000	0.000	0.000
8	B	28	ARG	1	0.923	0.960	6.580	-2.306	-2.306	0.000	0.000	0.000	0.000
9	B	29	ARG	1	0.891	0.939	3.351	-6.757	-5.988	0.013	-0.363	-0.419	0.003
10	B	30	GLU	-1	-0.864	-0.918	9.812	0.261	0.261	0.000	0.000	0.000	0.000
11	B	31	LYS	1	0.953	0.963	11.983	-0.671	-0.671	0.000	0.000	0.000	0.000
12	B	32	LEU	0	-0.024	0.006	12.145	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	33	THR	0	-0.059	-0.041	13.135	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	34	GLU	-1	-0.908	-0.933	15.557	0.214	0.214	0.000	0.000	0.000	0.000
15	B	35	GLU	-1	-0.905	-0.949	17.762	0.493	0.493	0.000	0.000	0.000	0.000
16	B	36	THR	0	-0.127	-0.095	17.902	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	37	ASP	-1	-0.917	-0.960	18.834	0.246	0.246	0.000	0.000	0.000	0.000
18	B	38	ASP	-1	-0.870	-0.919	21.493	0.212	0.212	0.000	0.000	0.000	0.000
19	B	39	LEU	0	-0.072	-0.033	23.310	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	40	LEU	0	-0.066	-0.050	21.905	-0.014	-0.014	0.000	0.000	0.000	0.000
21	B	41	ASP	-1	-0.872	-0.922	25.530	0.136	0.136	0.000	0.000	0.000	0.000
22	B	42	GLU	-1	-0.954	-0.970	27.669	0.176	0.176	0.000	0.000	0.000	0.000
23	B	43	ILE	0	-0.098	-0.065	26.841	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	44	ASP	-1	-0.942	-0.971	28.978	0.127	0.127	0.000	0.000	0.000	0.000
25	B	45	ASP	-1	-0.899	-0.940	31.608	0.104	0.104	0.000	0.000	0.000	0.000
26	B	46	VAL	0	-0.009	-0.008	33.350	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	47	LEU	0	-0.114	-0.065	32.418	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	48	GLU	-1	-1.004	-1.000	35.757	0.074	0.074	0.000	0.000	0.000	0.000
29	B	49	GLU	-1	-1.000	-0.993	37.629	0.100	0.100	0.000	0.000	0.000	0.000
30	B	50	ASN	0	-0.132	-0.067	38.917	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	51	ALA	0	-0.019	0.000	40.591	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	1	NME	0	-0.088	-0.037	42.220	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:21:SER )