FMO DATABASE

FMODB ID: 3N53L

Calculation Name: 1BH0-A-Xray308

Preferred Name: Glucagon

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BH0

Chain ID: A

ChEMBL ID: CHEMBL5736

UniProt ID: P01275

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	29
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-95808.769106
FMO2-HF: Nuclear repulsion	83656.77396
FMO2-HF: Total energy	-12151.995146
FMO2-MP2: Total energy	-12187.433281

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:1:HIS )

Summations of interaction energy for fragment #1(A:1:HIS )

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.
-6.275	-15.14	14.136	2.299	-7.569	0.003

Interaction energy analysis for fragmet #1(A:1:HIS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.056

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	3	GLN	0	0.054	0.018	2.371	-3.241	-6.097	6.293	1.184	-4.621	-0.008
4	A	4	GLY	0	-0.019	-0.020	2.294	-3.449	-4.291	7.789	-4.515	-2.432	0.011
5	A	5	THR	0	-0.083	-0.041	3.173	0.855	-4.312	0.054	5.630	-0.516	0.000
6	A	6	PHE	0	0.099	0.016	6.890	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.038	0.030	10.542	-0.188	-0.188	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.062	0.005	9.467	-0.166	-0.166	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.948	-1.013	11.252	1.350	1.350	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.050	0.024	13.406	-0.247	-0.247	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.006	-0.004	16.143	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.979	0.991	16.010	-0.750	-0.750	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.024	0.022	20.380	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.029	-0.010	21.554	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.774	-0.910	21.815	0.303	0.303	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.096	-0.032	24.156	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.916	0.955	25.970	-0.331	-0.331	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.845	0.921	26.981	-0.202	-0.202	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.005	0.018	28.679	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.068	0.011	30.394	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.885	-0.953	31.484	0.167	0.167	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.024	0.014	33.208	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.035	0.033	34.867	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.013	-0.005	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.072	-0.036	37.334	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.112	-0.029	37.409	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.100	-0.089	39.895	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.010	40.899	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	THR	-1	-0.909	-0.931	42.617	0.097	0.097	0.000	0.000	0.000	0.000

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