FMO DATABASE

FMODB ID: 14KQZ

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	OptHSide
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	-100416.273066
FMO2-HF: Nuclear repulsion	88051.840733
FMO2-HF: Total energy	-12364.432333
FMO2-MP2: Total energy	-12400.680275

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.
-6.88	-3.239	0.04	-1.815	-1.864	0.012

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 : 0.046 / q_NPA : 0.023

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	0.091	0.036	3.841	1.487	3.357	-0.018	-1.004	-0.848	0.005
4	B	24	ALA	0	0.042	0.030	6.935	0.447	0.447	0.000	0.000	0.000	0.000
5	B	25	GLY	0	-0.044	-0.030	4.503	0.084	0.150	-0.001	-0.006	-0.058	0.000
6	B	26	GLN	0	-0.102	-0.076	4.834	0.249	0.405	-0.001	-0.008	-0.146	0.000
7	B	27	GLU	-1	-0.799	-0.889	6.150	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	28	ARG	1	0.946	0.975	6.867	-1.318	-1.318	0.000	0.000	0.000	0.000
9	B	29	ARG	1	0.892	0.947	3.042	-9.637	-8.088	0.060	-0.797	-0.812	0.007
10	B	30	GLU	-1	-0.791	-0.877	9.788	0.344	0.344	0.000	0.000	0.000	0.000
11	B	31	LYS	1	0.844	0.908	11.918	-0.407	-0.407	0.000	0.000	0.000	0.000
12	B	32	LEU	0	-0.024	0.004	12.026	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	33	THR	0	-0.047	-0.038	13.008	0.003	0.003	0.000	0.000	0.000	0.000
14	B	34	GLU	-1	-0.910	-0.933	15.454	0.225	0.225	0.000	0.000	0.000	0.000
15	B	35	GLU	-1	-0.929	-0.968	17.682	0.399	0.399	0.000	0.000	0.000	0.000
16	B	36	THR	0	-0.105	-0.073	17.797	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	37	ASP	-1	-0.904	-0.957	18.829	0.340	0.340	0.000	0.000	0.000	0.000
18	B	38	ASP	-1	-0.905	-0.936	21.386	0.192	0.192	0.000	0.000	0.000	0.000
19	B	39	LEU	0	-0.071	-0.034	23.210	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	40	LEU	0	-0.065	-0.043	21.817	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	41	ASP	-1	-0.874	-0.928	25.414	0.171	0.171	0.000	0.000	0.000	0.000
22	B	42	GLU	-1	-0.970	-0.976	27.568	0.167	0.167	0.000	0.000	0.000	0.000
23	B	43	ILE	0	-0.078	-0.054	26.644	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	44	ASP	-1	-0.923	-0.965	29.287	0.176	0.176	0.000	0.000	0.000	0.000
25	B	45	ASP	-1	-0.908	-0.947	31.480	0.120	0.120	0.000	0.000	0.000	0.000
26	B	46	VAL	0	-0.034	-0.019	33.244	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	47	LEU	0	-0.102	-0.058	32.176	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	48	GLU	-1	-0.996	-0.994	35.633	0.099	0.099	0.000	0.000	0.000	0.000
29	B	49	GLU	-1	-0.993	-0.985	37.516	0.102	0.102	0.000	0.000	0.000	0.000
30	B	50	ASN	0	-0.124	-0.058	38.802	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	51	ALA	0	-0.117	-0.050	40.458	-0.009	-0.009	0.000	0.000	0.000	0.000

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