FMO DATABASE

FMODB ID: JQ5Q9

Calculation Name: 4WY4-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WY4

Chain ID: D

ChEMBL ID:

UniProt ID: O95721

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-279978.230951
FMO2-HF: Nuclear repulsion	253432.42727
FMO2-HF: Total energy	-26545.803681
FMO2-MP2: Total energy	-26622.894097

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(D:194:HIS)

Summations of interaction energy for fragment #1(D:194: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.
-7.075	-2.711	0.46	-1.772	-3.053	0.006

Interaction energy analysis for fragmet #1(D:194:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / 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

Sort

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	D	196	ARG	1	0.956	0.980	3.428	-3.393	-1.552	0.003	-0.780	-1.065	0.003
4	D	197	ALA	0	0.043	0.022	3.056	-0.878	0.067	0.126	-0.324	-0.747	0.000
5	D	198	TYR	0	0.012	0.005	2.857	-2.824	-1.246	0.331	-0.668	-1.241	0.003
6	D	199	HIS	0	0.038	0.004	6.255	-0.088	-0.088	0.000	0.000	0.000	0.000
7	D	200	GLN	0	-0.026	-0.010	7.488	-0.018	-0.018	0.000	0.000	0.000	0.000
8	D	201	LYS	1	0.843	0.922	8.818	0.003	0.003	0.000	0.000	0.000	0.000
9	D	202	ILE	0	-0.039	-0.020	10.045	0.022	0.022	0.000	0.000	0.000	0.000
10	D	203	ASP	-1	-0.942	-0.973	12.117	0.250	0.250	0.000	0.000	0.000	0.000
11	D	204	SER	0	-0.001	-0.028	13.250	-0.036	-0.036	0.000	0.000	0.000	0.000
12	D	205	ASN	0	0.017	0.010	13.515	-0.083	-0.083	0.000	0.000	0.000	0.000
13	D	206	LEU	0	-0.011	0.000	16.191	-0.007	-0.007	0.000	0.000	0.000	0.000
14	D	207	ASP	-1	-0.877	-0.929	18.171	0.069	0.069	0.000	0.000	0.000	0.000
15	D	208	GLU	-1	-0.818	-0.899	16.222	-0.062	-0.062	0.000	0.000	0.000	0.000
16	D	209	LEU	0	-0.039	-0.023	19.059	-0.011	-0.011	0.000	0.000	0.000	0.000
17	D	210	SER	0	-0.031	0.007	22.001	-0.008	-0.008	0.000	0.000	0.000	0.000
18	D	211	MET	0	0.005	-0.013	22.774	-0.019	-0.019	0.000	0.000	0.000	0.000
19	D	212	GLY	0	-0.045	-0.022	24.466	-0.013	-0.013	0.000	0.000	0.000	0.000
20	D	213	LEU	0	0.009	-0.009	25.230	-0.006	-0.006	0.000	0.000	0.000	0.000
21	D	214	GLY	0	0.012	0.016	27.865	-0.003	-0.003	0.000	0.000	0.000	0.000
22	D	215	ARG	1	0.970	0.984	24.398	-0.018	-0.018	0.000	0.000	0.000	0.000
23	D	216	LEU	0	-0.011	-0.003	27.747	-0.005	-0.005	0.000	0.000	0.000	0.000
24	D	217	LYS	1	0.881	0.935	31.560	-0.065	-0.065	0.000	0.000	0.000	0.000
25	D	218	ASP	-1	-0.838	-0.908	33.809	0.046	0.046	0.000	0.000	0.000	0.000
26	D	219	ILE	0	-0.037	-0.019	32.392	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	220	ALA	0	-0.014	-0.002	35.701	-0.003	-0.003	0.000	0.000	0.000	0.000
28	D	221	LEU	0	0.020	0.008	37.507	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	222	GLY	0	0.001	0.017	39.224	-0.003	-0.003	0.000	0.000	0.000	0.000
30	D	223	MET	0	-0.042	-0.035	37.015	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	224	GLN	0	-0.080	-0.046	41.613	0.002	0.002	0.000	0.000	0.000	0.000
32	D	225	THR	0	-0.002	-0.014	43.640	-0.001	-0.001	0.000	0.000	0.000	0.000
33	D	226	GLU	-1	-0.888	-0.925	44.622	0.009	0.009	0.000	0.000	0.000	0.000
34	D	227	ILE	0	-0.037	-0.019	44.010	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	228	GLU	-1	-0.852	-0.913	47.486	0.040	0.040	0.000	0.000	0.000	0.000
36	D	229	GLU	-1	-0.939	-0.968	49.482	0.016	0.016	0.000	0.000	0.000	0.000
37	D	230	GLN	0	-0.118	-0.082	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	231	ASP	-1	-0.899	-0.948	51.346	0.029	0.029	0.000	0.000	0.000	0.000
39	D	232	ASP	-1	-0.824	-0.876	53.620	0.017	0.017	0.000	0.000	0.000	0.000
40	D	233	ILE	0	-0.053	-0.034	53.312	-0.002	-0.002	0.000	0.000	0.000	0.000
41	D	234	LEU	0	0.002	-0.005	53.258	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	235	ASP	-1	-0.907	-0.926	57.251	0.021	0.021	0.000	0.000	0.000	0.000
43	D	236	ARG	1	0.823	0.880	57.518	-0.016	-0.016	0.000	0.000	0.000	0.000
44	D	237	LEU	0	-0.073	-0.034	58.716	-0.002	-0.002	0.000	0.000	0.000	0.000
45	D	238	THR	0	-0.004	-0.018	60.252	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	239	THR	0	0.031	0.014	62.830	-0.001	-0.001	0.000	0.000	0.000	0.000
47	D	240	LYS	1	0.872	0.932	64.436	-0.008	-0.008	0.000	0.000	0.000	0.000
48	D	241	VAL	0	-0.011	-0.001	63.780	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	242	ASP	-1	-0.849	-0.920	66.472	0.015	0.015	0.000	0.000	0.000	0.000
50	D	243	LYS	1	0.864	0.918	68.839	-0.009	-0.009	0.000	0.000	0.000	0.000
51	D	244	LEU	0	-0.021	-0.012	68.602	-0.001	-0.001	0.000	0.000	0.000	0.000
52	D	245	ASP	-1	-0.737	-0.850	70.748	0.009	0.009	0.000	0.000	0.000	0.000
53	D	246	VAL	0	0.032	0.018	72.379	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	247	ASN	0	-0.027	0.004	74.510	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	248	ILE	0	0.049	0.036	72.551	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	249	LYS	1	0.827	0.903	74.307	-0.010	-0.010	0.000	0.000	0.000	0.000
57	D	250	SER	0	-0.039	-0.035	78.188	0.000	0.000	0.000	0.000	0.000	0.000
58	D	251	THR	0	-0.072	-0.044	79.356	0.000	0.000	0.000	0.000	0.000	0.000
59	D	252	GLU	-1	-0.791	-0.873	79.921	0.004	0.004	0.000	0.000	0.000	0.000
60	D	253	ARG	1	0.987	0.984	81.382	-0.008	-0.008	0.000	0.000	0.000	0.000
61	D	254	LYS	1	0.891	0.945	82.669	-0.005	-0.005	0.000	0.000	0.000	0.000
62	D	255	VAL	0	0.030	0.010	83.327	0.000	0.000	0.000	0.000	0.000	0.000
63	D	256	ARG	1	0.809	0.875	82.784	-0.004	-0.004	0.000	0.000	0.000	0.000
64	D	257	GLN	0	-0.050	-0.016	87.875	0.000	0.000	0.000	0.000	0.000	0.000
65	D	258	LEU	0	-0.077	-0.015	87.805	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:194:HIS)