FMO DATABASE

FMODB ID: NN6MQ

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	OptAll
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	-137053.435577
FMO2-HF: Nuclear repulsion	123182.921232
FMO2-HF: Total energy	-13870.514344
FMO2-MP2: Total energy	-13912.268904

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.
-228.364	-229.446	43.213	-19.02	-23.111	-0.202

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 : 0.817 / q_NPA : 0.893

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	A	4	GLU	-1	-0.923	-0.935	3.164	-34.236	-30.902	0.010	-1.636	-1.708	0.002
4	A	5	TRP	0	-0.007	-0.035	2.349	-21.588	-18.186	11.471	-4.217	-10.656	-0.041
5	A	6	PRO	0	0.026	0.021	3.532	8.726	8.906	0.018	0.043	-0.241	0.000
6	A	7	GLU	-1	-0.782	-0.890	1.681	-107.000	-112.571	15.139	-5.596	-3.972	-0.069
7	A	8	LEU	0	-0.021	-0.007	5.379	5.376	5.376	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.002	0.006	7.759	3.997	3.997	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.020	-0.013	10.900	0.381	0.381	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.803	0.920	9.625	29.651	29.651	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.012	-0.041	12.664	0.639	0.639	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.056	0.010	12.720	-1.970	-1.970	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.838	-0.913	13.272	-20.152	-20.152	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.870	-0.907	10.579	-24.424	-24.424	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.035	0.011	8.615	-2.917	-2.917	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.853	0.912	8.545	16.742	16.742	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.946	0.974	9.886	22.835	22.835	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.010	0.015	4.281	0.197	0.299	-0.001	-0.008	-0.094	0.000
19	A	20	ILE	0	0.009	0.006	5.191	-3.921	-3.921	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.030	-0.020	6.061	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.068	-0.026	5.323	3.816	3.816	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.807	-0.882	1.682	-120.012	-123.018	16.574	-7.518	-6.049	-0.094
23	A	24	LYS	1	0.806	0.891	3.879	35.546	36.023	0.002	-0.088	-0.391	0.000
24	A	25	PRO	0	0.031	0.014	5.689	2.085	2.085	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.831	-0.891	8.139	-26.882	-26.882	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.030	-0.012	7.607	1.449	1.449	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.039	-0.029	9.656	1.750	1.750	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.023	-0.012	9.647	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.002	0.010	12.623	1.802	1.802	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.023	-0.019	13.936	-1.306	-1.306	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.006	0.002	16.363	1.156	1.156	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.011	0.011	17.929	-0.696	-0.696	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.040	0.026	16.959	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.011	0.006	19.288	0.723	0.723	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.057	-0.042	20.187	0.838	0.838	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.003	0.002	20.690	-0.580	-0.580	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.006	0.007	17.619	0.092	0.092	0.000	0.000	0.000	0.000

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