FMO DATABASE

FMODB ID: R99M8

Calculation Name: 4OWT-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OWT

Chain ID: C

ChEMBL ID:

UniProt ID: Q68E01

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	39
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-147850.275993
FMO2-HF: Nuclear repulsion	133462.92414
FMO2-HF: Total energy	-14387.351853
FMO2-MP2: Total energy	-14430.740035

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(C:63:HIS)

Summations of interaction energy for fragment #1(C:63: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.
-15.995	-35.939	29.155	4.749	-13.962	0.03

Interaction energy analysis for fragmet #1(C:63:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.036

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	C	65	ALA	0	0.053	0.006	2.634	15.025	2.672	0.381	13.362	-1.390	-0.006
4	C	66	ALA	0	0.017	0.001	1.720	-0.580	-2.541	6.637	-2.330	-2.347	-0.001
5	C	67	GLN	0	0.024	-0.014	2.047	-17.017	-22.865	22.076	-6.263	-9.966	0.035
6	C	68	GLN	0	0.018	0.024	3.576	-6.075	-5.857	0.061	-0.020	-0.259	0.002
7	C	69	LYS	1	0.936	0.978	6.179	-4.244	-4.244	0.000	0.000	0.000	0.000
8	C	70	ALA	0	-0.017	-0.012	6.504	-1.273	-1.273	0.000	0.000	0.000	0.000
9	C	71	ALA	0	0.025	0.012	7.743	-1.001	-1.001	0.000	0.000	0.000	0.000
10	C	72	LEU	0	0.026	0.003	9.723	-0.606	-0.606	0.000	0.000	0.000	0.000
11	C	73	GLN	0	-0.026	-0.011	11.217	-0.228	-0.228	0.000	0.000	0.000	0.000
12	C	74	HIS	0	0.005	0.003	12.222	-0.275	-0.275	0.000	0.000	0.000	0.000
13	C	75	ALA	0	-0.012	-0.008	13.999	-0.224	-0.224	0.000	0.000	0.000	0.000
14	C	76	HIS	0	0.005	-0.016	15.775	-0.180	-0.180	0.000	0.000	0.000	0.000
15	C	77	ALA	0	-0.054	-0.007	16.906	-0.119	-0.119	0.000	0.000	0.000	0.000
16	C	78	HIS	0	-0.021	-0.005	16.676	-0.154	-0.154	0.000	0.000	0.000	0.000
17	C	79	SER	0	-0.010	0.003	19.670	-0.091	-0.091	0.000	0.000	0.000	0.000
18	C	80	SER	0	0.019	0.016	21.355	0.033	0.033	0.000	0.000	0.000	0.000
19	C	81	GLY	0	-0.041	-0.010	22.162	-0.026	-0.026	0.000	0.000	0.000	0.000
20	C	82	TYR	0	0.015	0.010	20.854	0.084	0.084	0.000	0.000	0.000	0.000
21	C	83	PHE	0	0.035	0.001	15.996	-0.014	-0.014	0.000	0.000	0.000	0.000
22	C	84	ILE	0	-0.045	-0.008	15.490	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	85	THR	0	0.012	-0.008	10.024	-0.113	-0.113	0.000	0.000	0.000	0.000
24	C	86	GLN	0	-0.056	-0.034	10.929	-0.591	-0.591	0.000	0.000	0.000	0.000
25	C	87	ASP	-1	-0.904	-0.952	8.122	3.090	3.090	0.000	0.000	0.000	0.000
26	C	88	SER	0	-0.014	-0.001	9.039	-0.530	-0.530	0.000	0.000	0.000	0.000
27	C	89	ALA	0	0.015	0.000	8.216	0.715	0.715	0.000	0.000	0.000	0.000
28	C	90	PHE	0	-0.022	-0.026	9.348	-0.352	-0.352	0.000	0.000	0.000	0.000
29	C	91	GLY	0	0.026	0.018	10.680	-0.170	-0.170	0.000	0.000	0.000	0.000
30	C	92	ASN	0	-0.046	-0.020	11.814	-0.150	-0.150	0.000	0.000	0.000	0.000
31	C	93	LEU	0	0.000	-0.001	6.350	0.112	0.112	0.000	0.000	0.000	0.000
32	C	94	ILE	0	-0.012	-0.004	10.170	0.206	0.206	0.000	0.000	0.000	0.000
33	C	95	LEU	0	0.024	0.017	13.179	-0.207	-0.207	0.000	0.000	0.000	0.000
34	C	96	PRO	0	-0.003	0.016	16.774	0.030	0.030	0.000	0.000	0.000	0.000
35	C	97	VAL	0	-0.054	-0.033	19.389	-0.061	-0.061	0.000	0.000	0.000	0.000
36	C	98	LEU	0	0.040	0.010	21.916	-0.018	-0.018	0.000	0.000	0.000	0.000
37	C	99	PRO	0	0.001	-0.013	23.709	0.053	0.053	0.000	0.000	0.000	0.000
38	C	100	ARG	1	0.951	0.987	19.091	-1.061	-1.061	0.000	0.000	0.000	0.000
39	C	101	LEU	0	0.011	0.015	24.584	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:63:HIS)