FMO DATABASE

FMODB ID: 148GZ

Calculation Name: 2I3S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3S

Chain ID: B

ChEMBL ID:

UniProt ID: P41695

Base Structure: X-ray

Registration Date: 2023-06-19

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	36
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-145506.151875
FMO2-HF: Nuclear repulsion	130381.880377
FMO2-HF: Total energy	-15124.271498
FMO2-MP2: Total energy	-15168.605768

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:315:LYS)

Summations of interaction energy for fragment #1(B:315:LYS)

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.
-67.308	-63.087	0.556	-2.323	-2.453	-0.013

Interaction energy analysis for fragmet #1(B:315:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.982 / q_NPA : 0.991

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	317	GLU	-1	-0.931	-0.966	2.664	-52.821	-48.645	0.557	-2.320	-2.412	-0.013
4	B	318	ARG	1	0.942	0.971	5.331	28.433	28.478	-0.001	-0.003	-0.041	0.000
5	B	319	ILE	0	0.085	0.047	8.812	-0.571	-0.571	0.000	0.000	0.000	0.000
6	B	320	VAL	0	-0.078	-0.051	11.784	0.875	0.875	0.000	0.000	0.000	0.000
7	B	321	PHE	0	0.055	0.015	14.030	1.008	1.008	0.000	0.000	0.000	0.000
8	B	322	ASN	0	-0.034	0.003	16.433	-0.983	-0.983	0.000	0.000	0.000	0.000
9	B	323	PHE	0	0.095	0.018	15.144	0.384	0.384	0.000	0.000	0.000	0.000
10	B	324	ASN	0	-0.027	-0.007	19.288	0.764	0.764	0.000	0.000	0.000	0.000
11	B	325	LEU	0	-0.051	-0.029	22.144	0.519	0.519	0.000	0.000	0.000	0.000
12	B	326	ILE	0	-0.006	0.014	19.233	0.302	0.302	0.000	0.000	0.000	0.000
13	B	327	TYR	0	-0.078	-0.061	19.336	-0.066	-0.066	0.000	0.000	0.000	0.000
14	B	328	PRO	0	-0.001	0.005	24.046	-0.082	-0.082	0.000	0.000	0.000	0.000
15	B	329	GLU	-1	-0.987	-0.947	26.139	-9.737	-9.737	0.000	0.000	0.000	0.000
16	B	330	ASN	0	-0.127	-0.096	23.996	-0.027	-0.027	0.000	0.000	0.000	0.000
17	B	331	ASP	-1	-0.867	-0.931	26.838	-10.153	-10.153	0.000	0.000	0.000	0.000
18	B	332	GLU	-1	-0.977	-1.002	28.089	-9.566	-9.566	0.000	0.000	0.000	0.000
19	B	333	GLU	-1	-0.931	-0.939	23.033	-13.401	-13.401	0.000	0.000	0.000	0.000
20	B	334	PHE	0	0.000	0.012	25.490	0.297	0.297	0.000	0.000	0.000	0.000
21	B	335	ASN	0	0.004	-0.028	24.497	-0.402	-0.402	0.000	0.000	0.000	0.000
22	B	336	THR	0	-0.009	-0.024	23.014	0.079	0.079	0.000	0.000	0.000	0.000
23	B	337	GLU	-1	-0.874	-0.939	25.196	-11.950	-11.950	0.000	0.000	0.000	0.000
24	B	338	GLU	-1	-0.783	-0.860	28.788	-10.208	-10.208	0.000	0.000	0.000	0.000
25	B	339	ILE	0	0.029	0.019	24.317	0.266	0.266	0.000	0.000	0.000	0.000
26	B	340	LEU	0	-0.053	-0.027	28.447	0.328	0.328	0.000	0.000	0.000	0.000
27	B	341	ALA	0	-0.013	-0.014	29.860	0.346	0.346	0.000	0.000	0.000	0.000
28	B	342	MET	0	-0.010	-0.007	30.517	0.327	0.327	0.000	0.000	0.000	0.000
29	B	343	ILE	0	-0.058	-0.012	27.721	0.221	0.221	0.000	0.000	0.000	0.000
30	B	344	LYS	1	0.869	0.930	32.354	9.816	9.816	0.000	0.000	0.000	0.000
31	B	345	GLY	0	0.011	0.018	35.337	0.285	0.285	0.000	0.000	0.000	0.000
32	B	346	LEU	0	-0.087	-0.048	36.582	0.276	0.276	0.000	0.000	0.000	0.000
33	B	347	TYR	0	-0.032	-0.025	32.334	0.160	0.160	0.000	0.000	0.000	0.000
34	B	348	LYS	1	0.966	0.983	36.404	7.856	7.856	0.000	0.000	0.000	0.000
35	B	349	VAL	0	0.023	0.008	39.215	0.105	0.105	0.000	0.000	0.000	0.000
36	B	350	GLN	0	-0.015	-0.001	42.116	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:315:LYS)