FMO DATABASE

FMODB ID: QYYKY

Calculation Name: 4MO0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MO0

Chain ID: A

ChEMBL ID:

UniProt ID: Q57902

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-527819.725886
FMO2-HF: Nuclear repulsion	495888.416768
FMO2-HF: Total energy	-31931.309118
FMO2-MP2: Total energy	-32023.074867

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:24:GLU)

Summations of interaction energy for fragment #1(A:24:GLU)

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.
-156.995	-159.388	24.617	-12.302	-9.923	0.134

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.852 / q_NPA : -0.915

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	A	26	LYS	1	0.844	0.895	1.641	-118.545	-121.281	24.620	-12.274	-9.610	0.134
4	A	27	ILE	0	-0.001	0.010	4.886	-7.087	-6.972	-0.001	-0.012	-0.102	0.000
5	A	28	LYS	1	0.815	0.907	5.901	-43.757	-43.757	0.000	0.000	0.000	0.000
6	A	29	ILE	0	0.046	0.025	10.779	-2.187	-2.187	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.089	-0.058	14.179	-0.892	-0.892	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.008	0.013	16.909	-0.549	-0.549	0.000	0.000	0.000	0.000
9	A	32	THR	0	0.018	0.009	20.606	-0.194	-0.194	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.960	0.986	22.686	-10.685	-10.685	0.000	0.000	0.000	0.000
11	A	34	ARG	1	0.875	0.922	22.847	-13.143	-13.143	0.000	0.000	0.000	0.000
12	A	35	ARG	1	0.982	0.986	27.381	-9.591	-9.591	0.000	0.000	0.000	0.000
13	A	36	PHE	0	0.024	0.000	30.749	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	37	GLY	0	0.043	0.045	29.917	-0.137	-0.137	0.000	0.000	0.000	0.000
15	A	38	LYS	1	0.947	0.950	29.909	-9.725	-9.725	0.000	0.000	0.000	0.000
16	A	39	LEU	0	-0.036	-0.021	24.891	0.183	0.183	0.000	0.000	0.000	0.000
17	A	40	MET	0	-0.005	0.009	23.374	-0.315	-0.315	0.000	0.000	0.000	0.000
18	A	41	THR	0	0.018	-0.022	19.010	0.387	0.387	0.000	0.000	0.000	0.000
19	A	42	ILE	0	-0.036	-0.011	16.194	-0.499	-0.499	0.000	0.000	0.000	0.000
20	A	43	ILE	0	0.011	0.004	13.788	0.898	0.898	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.820	-0.906	10.927	22.199	22.199	0.000	0.000	0.000	0.000
22	A	45	GLY	0	0.061	0.014	8.534	1.772	1.772	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.020	-0.019	8.008	2.500	2.500	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.801	-0.869	7.715	23.833	23.833	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.037	-0.036	9.688	-1.336	-1.336	0.000	0.000	0.000	0.000
26	A	49	SER	0	-0.084	-0.051	11.164	-1.468	-1.468	0.000	0.000	0.000	0.000
27	A	50	VAL	0	-0.011	0.001	10.541	-0.918	-0.918	0.000	0.000	0.000	0.000
28	A	51	ILE	0	-0.044	-0.016	10.281	-0.828	-0.828	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.783	-0.879	14.367	14.037	14.037	0.000	0.000	0.000	0.000
30	A	53	LEU	0	0.032	0.003	14.550	-0.279	-0.279	0.000	0.000	0.000	0.000
31	A	54	LYS	1	0.890	0.930	18.194	-13.900	-13.900	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.778	-0.863	20.831	12.323	12.323	0.000	0.000	0.000	0.000
33	A	56	LEU	0	0.001	0.011	15.172	-0.318	-0.318	0.000	0.000	0.000	0.000
34	A	57	ALA	0	0.029	0.004	19.314	-0.214	-0.214	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.824	0.901	21.554	-12.315	-12.315	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.899	0.934	20.805	-14.036	-14.036	0.000	0.000	0.000	0.000
37	A	60	LEU	0	0.007	-0.003	17.675	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.860	0.924	22.228	-12.313	-12.313	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.952	-0.957	25.655	10.941	10.941	0.000	0.000	0.000	0.000
40	A	63	ILE	0	-0.013	0.005	22.187	-0.220	-0.220	0.000	0.000	0.000	0.000
41	A	64	CYS	0	-0.208	-0.065	24.302	-0.406	-0.406	0.000	0.000	0.000	0.000
42	A	65	ALA	0	0.018	0.011	26.168	-0.380	-0.380	0.000	0.000	0.000	0.000
43	A	67	GLY	0	0.054	0.029	28.276	0.075	0.075	0.000	0.000	0.000	0.000
44	A	68	GLY	0	0.049	-0.025	24.970	0.421	0.421	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.050	-0.014	23.944	-0.640	-0.640	0.000	0.000	0.000	0.000
46	A	70	VAL	0	0.023	0.017	19.399	0.483	0.483	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.823	0.912	20.308	-15.125	-15.125	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.828	-0.904	18.661	15.181	15.181	0.000	0.000	0.000	0.000
49	A	73	ASN	0	0.004	0.007	14.301	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	74	THR	0	-0.037	-0.024	14.541	1.334	1.334	0.000	0.000	0.000	0.000
51	A	75	ILE	0	0.015	0.011	16.503	-1.129	-1.129	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.829	-0.886	18.661	14.349	14.349	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.020	0.000	21.032	-0.650	-0.650	0.000	0.000	0.000	0.000
54	A	78	GLN	0	0.025	0.010	23.524	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.014	0.008	26.731	-0.150	-0.150	0.000	0.000	0.000	0.000
56	A	80	ASP	-1	-0.843	-0.906	22.403	15.100	15.100	0.000	0.000	0.000	0.000
57	A	81	HIS	0	0.034	0.009	22.321	-0.196	-0.196	0.000	0.000	0.000	0.000
58	A	82	ARG	1	0.898	0.940	17.680	-15.507	-15.507	0.000	0.000	0.000	0.000
59	A	83	LYS	1	0.989	0.985	17.801	-14.186	-14.186	0.000	0.000	0.000	0.000
60	A	84	LYS	1	0.921	0.955	19.113	-12.533	-12.533	0.000	0.000	0.000	0.000
61	A	85	VAL	0	0.029	0.023	16.475	0.094	0.094	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.024	0.008	14.637	0.564	0.564	0.000	0.000	0.000	0.000
63	A	87	GLU	-1	-0.857	-0.934	15.310	19.510	19.510	0.000	0.000	0.000	0.000
64	A	88	GLU	-1	-0.811	-0.884	17.855	14.842	14.842	0.000	0.000	0.000	0.000
65	A	89	LEU	0	-0.009	-0.016	13.009	0.049	0.049	0.000	0.000	0.000	0.000
66	A	90	VAL	0	0.009	0.011	12.770	0.716	0.716	0.000	0.000	0.000	0.000
67	A	91	LYS	1	0.805	0.894	14.703	-14.735	-14.735	0.000	0.000	0.000	0.000
68	A	92	MET	0	-0.105	-0.054	16.099	-0.396	-0.396	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.027	0.029	14.339	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	94	PHE	0	-0.049	-0.022	9.738	1.717	1.717	0.000	0.000	0.000	0.000
71	A	95	SER	0	0.036	0.012	6.967	-2.464	-2.464	0.000	0.000	0.000	0.000
72	A	96	ARG	1	0.969	0.972	8.843	-19.140	-19.140	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.909	-0.950	7.030	32.705	32.705	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.094	-0.042	4.917	5.454	5.703	-0.001	-0.016	-0.233	0.000
75	A	99	ILE	0	-0.028	-0.019	5.794	-0.412	-0.433	-0.001	0.000	0.022	0.000
76	A	100	GLU	-1	-0.854	-0.906	8.331	32.141	32.141	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.035	-0.026	10.054	-1.822	-1.822	0.000	0.000	0.000	0.000
78	A	102	ARG	1	0.882	0.948	11.617	-24.983	-24.983	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)