FMO DATABASE

FMODB ID: VRL41

Calculation Name: 3M91-B-Xray372

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: 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	31
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-100632.105488
FMO2-HF: Nuclear repulsion	88268.134669
FMO2-HF: Total energy	-12363.970819
FMO2-MP2: Total energy	-12400.280716

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.
-5.232	-3.192	-0.004	-0.921	-1.114	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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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	23	ALA	0	0.078	0.025	3.841	1.625	2.817	-0.015	-0.548	-0.629	0.002
4	B	24	ALA	0	0.061	0.044	6.842	0.308	0.308	0.000	0.000	0.000	0.000
5	B	25	GLY	0	-0.044	-0.028	4.494	-0.014	0.056	-0.001	-0.006	-0.062	0.000
6	B	26	GLN	0	-0.043	-0.034	4.828	0.294	0.294	0.000	0.000	0.000	0.000
7	B	27	GLU	-1	-0.871	-0.930	6.177	0.229	0.229	0.000	0.000	0.000	0.000
8	B	28	ARG	1	0.924	0.961	6.581	-2.293	-2.293	0.000	0.000	0.000	0.000
9	B	29	ARG	1	0.890	0.938	3.351	-6.764	-5.986	0.012	-0.367	-0.423	0.003
10	B	30	GLU	-1	-0.863	-0.917	9.813	0.270	0.270	0.000	0.000	0.000	0.000
11	B	31	LYS	1	0.952	0.963	11.983	-0.659	-0.659	0.000	0.000	0.000	0.000
12	B	32	LEU	0	-0.026	0.006	12.145	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	33	THR	0	-0.058	-0.041	13.137	-0.021	-0.021	0.000	0.000	0.000	0.000
14	B	34	GLU	-1	-0.908	-0.933	15.557	0.216	0.216	0.000	0.000	0.000	0.000
15	B	35	GLU	-1	-0.906	-0.949	17.762	0.491	0.491	0.000	0.000	0.000	0.000
16	B	36	THR	0	-0.125	-0.094	17.902	-0.018	-0.018	0.000	0.000	0.000	0.000
17	B	37	ASP	-1	-0.918	-0.960	18.829	0.248	0.248	0.000	0.000	0.000	0.000
18	B	38	ASP	-1	-0.870	-0.919	21.493	0.211	0.211	0.000	0.000	0.000	0.000
19	B	39	LEU	0	-0.073	-0.033	23.310	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	40	LEU	0	-0.067	-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	0.137	0.137	0.000	0.000	0.000	0.000
22	B	42	GLU	-1	-0.956	-0.971	27.669	0.175	0.175	0.000	0.000	0.000	0.000
23	B	43	ILE	0	-0.096	-0.064	26.841	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	44	ASP	-1	-0.942	-0.971	28.970	0.129	0.129	0.000	0.000	0.000	0.000
25	B	45	ASP	-1	-0.900	-0.941	31.607	0.105	0.105	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	-0.113	-0.064	32.418	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	48	GLU	-1	-1.005	-1.000	35.756	0.075	0.075	0.000	0.000	0.000	0.000
29	B	49	GLU	-1	-1.005	-0.995	37.629	0.099	0.099	0.000	0.000	0.000	0.000
30	B	50	ASN	0	-0.142	-0.070	38.918	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	51	ALA	0	-0.089	-0.028	40.595	-0.006	-0.006	0.000	0.000	0.000	0.000

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