FMO DATABASE

FMODB ID: 89KZY

Calculation Name: 1CIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CIQ

Chain ID: A

ChEMBL ID:

UniProt ID: P01053

Base Structure: X-ray

Registration Date: 2023-09-23

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	37
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-136506.110076
FMO2-HF: Nuclear repulsion	122635.826318
FMO2-HF: Total energy	-13870.283758
FMO2-MP2: Total energy	-13912.060332

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(A:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-227.39	-220.763	34.56	-18.22	-22.966	-0.196

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.904

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	A	4	GLU	-1	-0.963	-0.959	3.083	-35.495	-29.367	-0.032	-3.205	-2.892	0.001
4	A	5	TRP	0	0.007	-0.026	2.287	-21.186	-18.444	12.121	-4.254	-10.609	-0.045
5	A	6	PRO	0	0.041	0.030	3.555	8.381	8.593	0.012	-0.005	-0.219	0.000
6	A	7	GLU	-1	-0.784	-0.893	1.807	-104.121	-105.273	9.055	-4.296	-3.607	-0.066
7	A	8	LEU	0	-0.029	-0.028	5.133	4.269	4.269	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.019	0.016	7.672	3.501	3.501	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.036	-0.025	10.949	0.416	0.416	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.801	0.921	9.405	30.409	30.409	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.030	-0.041	12.713	0.375	0.375	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.096	0.036	12.716	-1.867	-1.867	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.835	-0.923	13.032	-20.522	-20.522	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.886	-0.903	11.107	-23.870	-23.870	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.054	0.022	8.680	-2.843	-2.843	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.829	0.898	8.683	16.627	16.627	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.950	0.976	9.967	22.293	22.293	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.004	-0.004	4.383	-0.142	-0.059	-0.001	-0.005	-0.077	0.000
19	A	20	ILE	0	0.017	0.002	5.232	-4.166	-4.166	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.021	-0.006	6.195	-0.682	-0.682	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.074	-0.020	5.663	4.021	4.021	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.809	-0.889	1.713	-117.498	-119.277	13.405	-6.408	-5.218	-0.086
23	A	24	LYS	1	0.800	0.883	4.222	35.346	35.739	0.000	-0.047	-0.344	0.000
24	A	25	PRO	0	0.037	0.015	5.956	1.917	1.917	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.850	-0.904	7.919	-27.246	-27.246	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.041	-0.011	7.991	1.189	1.189	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.025	-0.006	9.994	2.255	2.255	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.014	-0.016	9.766	-0.688	-0.688	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.001	0.004	12.875	1.794	1.794	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.020	-0.013	14.278	-1.183	-1.183	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.009	-0.014	16.506	1.267	1.267	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.006	0.018	17.687	-0.863	-0.863	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.063	0.031	17.148	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.002	-0.002	19.349	0.689	0.689	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.056	-0.038	20.251	0.882	0.882	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.031	-0.012	20.687	-0.605	-0.605	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.033	0.026	17.683	0.069	0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)