FMO DATABASE

FMODB ID: 2N23R

Calculation Name: 1XHM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XHM

Chain ID: B

ChEMBL ID:

UniProt ID: P62871

Base Structure: X-ray

Registration Date: 2023-09-21

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	46
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-159616.346419
FMO2-HF: Nuclear repulsion	141447.581024
FMO2-HF: Total energy	-18168.765395
FMO2-MP2: Total energy	-18219.942159

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:7:ALA)

Summations of interaction energy for fragment #1(B:7:ALA)

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.
-5.831	-2.385	1.064	-1.65	-2.86	0.011

Interaction energy analysis for fragmet #1(B:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.017

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	9	ILE	0	0.038	0.010	2.780	-4.657	-1.464	1.064	-1.599	-2.657	0.011
4	B	10	ALA	0	0.013	0.017	3.994	-0.840	-0.587	0.000	-0.051	-0.203	0.000
5	B	11	GLN	0	0.038	0.012	5.905	0.115	0.115	0.000	0.000	0.000	0.000
6	B	12	ALA	0	0.020	0.020	7.458	0.009	0.009	0.000	0.000	0.000	0.000
7	B	13	ARG	1	0.857	0.894	7.469	-0.101	-0.101	0.000	0.000	0.000	0.000
8	B	14	LYS	1	0.850	0.912	9.725	0.022	0.022	0.000	0.000	0.000	0.000
9	B	15	LEU	0	0.029	0.029	11.725	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	16	VAL	0	0.005	-0.008	12.638	-0.031	-0.031	0.000	0.000	0.000	0.000
11	B	17	GLU	-1	-0.812	-0.872	13.806	-0.050	-0.050	0.000	0.000	0.000	0.000
12	B	18	GLN	0	0.038	0.016	15.650	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	19	LEU	0	0.056	0.026	16.636	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	20	LYS	1	0.902	0.954	16.109	-0.224	-0.224	0.000	0.000	0.000	0.000
15	B	21	MET	0	-0.026	-0.005	19.583	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	22	GLU	-1	-0.883	-0.944	21.409	0.074	0.074	0.000	0.000	0.000	0.000
17	B	23	ALA	0	-0.017	0.003	22.810	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	24	ASN	0	-0.061	-0.023	24.326	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	25	ILE	0	0.011	0.012	26.210	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	26	ASP	-1	-0.884	-0.932	29.255	0.045	0.045	0.000	0.000	0.000	0.000
21	B	27	ARG	1	0.803	0.878	26.889	-0.072	-0.072	0.000	0.000	0.000	0.000
22	B	28	ILE	0	0.037	0.016	34.341	0.001	0.001	0.000	0.000	0.000	0.000
23	B	29	LYS	1	0.873	0.938	37.133	-0.043	-0.043	0.000	0.000	0.000	0.000
24	B	30	VAL	0	0.090	0.027	37.682	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	31	SER	0	0.030	0.020	40.241	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	32	LYS	1	0.844	0.898	42.653	-0.024	-0.024	0.000	0.000	0.000	0.000
27	B	33	ALA	0	0.025	0.019	39.891	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	34	ALA	0	0.021	0.006	41.946	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	35	ALA	0	0.016	0.008	44.367	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	36	ASP	-1	-0.812	-0.884	43.275	0.019	0.019	0.000	0.000	0.000	0.000
31	B	37	LEU	0	-0.019	-0.010	41.008	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	38	MET	0	-0.024	0.002	45.389	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	39	ALA	0	0.088	0.050	48.940	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	40	TYR	0	-0.038	-0.025	46.956	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	41	CYS	0	-0.032	-0.025	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	42	GLU	-1	-0.900	-0.960	50.285	0.013	0.013	0.000	0.000	0.000	0.000
37	B	43	ALA	0	-0.052	-0.022	51.952	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	44	HIS	1	0.790	0.873	49.752	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	45	ALA	0	0.086	0.055	53.327	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	46	LYS	1	0.794	0.901	55.028	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	47	GLU	-1	-0.814	-0.887	54.417	0.004	0.004	0.000	0.000	0.000	0.000
42	B	48	ASP	-1	-0.855	-0.916	52.597	0.005	0.005	0.000	0.000	0.000	0.000
43	B	49	PRO	0	-0.014	-0.010	54.559	0.000	0.000	0.000	0.000	0.000	0.000
44	B	50	LEU	0	-0.066	-0.030	51.621	0.000	0.000	0.000	0.000	0.000	0.000
45	B	51	LEU	0	-0.052	-0.015	53.420	0.001	0.001	0.000	0.000	0.000	0.000
46	B	52	THR	0	-0.085	-0.057	57.425	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ALA)