FMO DATABASE

FMODB ID: 76Q9K

Calculation Name: 1P9I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P9I

Chain ID: A

ChEMBL ID:

UniProt ID:

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	29
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-86213.375433
FMO2-HF: Nuclear repulsion	75425.87299
FMO2-HF: Total energy	-10787.502443
FMO2-MP2: Total energy	-10819.729321

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-6.68	-3.452	0.443	-1.201	-2.47	0.005

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.006

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	5	ASN	0	0.052	0.011	3.877	-1.972	-0.597	-0.004	-0.572	-0.799	0.001
4	A	6	ALA	0	0.008	0.019	2.915	-2.164	-0.689	0.448	-0.527	-1.396	0.004
5	A	7	LEU	0	0.008	0.005	4.118	-1.336	-0.958	-0.001	-0.102	-0.275	0.000
6	A	8	LEU	0	-0.003	0.005	5.693	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.066	0.031	7.836	-0.302	-0.302	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.027	-0.011	8.136	-0.388	-0.388	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.010	0.004	9.806	-0.309	-0.309	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.930	-0.970	11.810	1.217	1.217	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.045	-0.025	13.116	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.922	-0.959	13.553	0.449	0.449	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.017	0.005	15.580	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.951	0.974	17.495	-0.692	-0.692	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.020	-0.008	18.593	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.042	0.016	18.388	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.899	0.948	20.425	-0.534	-0.534	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.006	0.008	23.257	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.787	0.876	24.221	-0.237	-0.237	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.006	-0.001	25.344	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.899	-0.956	27.496	0.231	0.231	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.862	-0.902	28.718	0.187	0.187	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.011	-0.015	28.308	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.014	-0.006	30.993	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.006	-0.002	33.359	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.768	0.870	34.529	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.035	-0.026	35.138	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.010	0.012	37.470	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.906	-0.924	39.359	0.111	0.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)