FMO DATABASE

FMODB ID: 49Z8N

Calculation Name: 5IQQ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IQQ

Chain ID: C

ChEMBL ID:

UniProt ID: Q9Y580

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-559172.236559
FMO2-HF: Nuclear repulsion	527099.104905
FMO2-HF: Total energy	-32073.131654
FMO2-MP2: Total energy	-32169.327954

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:3:ALA)

Summations of interaction energy for fragment #1(C:3: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.
-6.116	-20.057	13.058	7.466	-6.585	0.007

Interaction energy analysis for fragmet #1(C:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.010

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	C	5	ALA	0	0.043	0.012	2.111	9.574	-5.036	8.288	9.679	-3.357	-0.005
4	C	6	ALA	0	0.061	0.015	2.215	-9.708	-9.574	4.708	-2.006	-2.837	0.012
5	C	7	GLU	-1	-0.899	-0.947	2.942	-2.365	-1.830	0.062	-0.207	-0.391	0.000
6	C	8	ALA	0	-0.030	-0.002	4.816	-1.231	-1.231	0.000	0.000	0.000	0.000
7	C	9	ASP	-1	-0.916	-0.960	6.622	2.716	2.716	0.000	0.000	0.000	0.000
8	C	10	ARG	1	0.907	0.962	5.798	-2.385	-2.385	0.000	0.000	0.000	0.000
9	C	11	THR	0	-0.004	-0.014	8.517	-0.391	-0.391	0.000	0.000	0.000	0.000
10	C	12	LEU	0	-0.037	-0.004	11.072	0.018	0.018	0.000	0.000	0.000	0.000
11	C	13	PHE	0	-0.024	-0.004	14.665	-0.051	-0.051	0.000	0.000	0.000	0.000
12	C	14	VAL	0	0.030	0.016	16.927	-0.025	-0.025	0.000	0.000	0.000	0.000
13	C	15	GLY	0	0.038	-0.005	20.248	-0.025	-0.025	0.000	0.000	0.000	0.000
14	C	16	ASN	0	-0.098	-0.076	23.061	-0.017	-0.017	0.000	0.000	0.000	0.000
15	C	17	LEU	0	0.049	0.036	22.714	-0.006	-0.006	0.000	0.000	0.000	0.000
16	C	18	GLU	-1	-0.893	-0.941	26.785	0.120	0.120	0.000	0.000	0.000	0.000
17	C	19	THR	0	-0.014	-0.011	28.724	0.005	0.005	0.000	0.000	0.000	0.000
18	C	20	LYS	1	0.945	0.972	29.922	-0.109	-0.109	0.000	0.000	0.000	0.000
19	C	21	VAL	0	-0.067	-0.017	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	22	THR	0	0.007	0.007	25.785	0.004	0.004	0.000	0.000	0.000	0.000
21	C	23	GLU	-1	-0.819	-0.925	20.411	0.203	0.203	0.000	0.000	0.000	0.000
22	C	24	GLU	-1	-0.821	-0.910	22.026	0.154	0.154	0.000	0.000	0.000	0.000
23	C	25	LEU	0	-0.007	-0.002	24.219	0.008	0.008	0.000	0.000	0.000	0.000
24	C	26	LEU	0	-0.008	-0.014	21.003	0.012	0.012	0.000	0.000	0.000	0.000
25	C	27	PHE	0	-0.010	0.002	18.029	0.032	0.032	0.000	0.000	0.000	0.000
26	C	28	GLU	-1	-0.861	-0.941	20.989	0.183	0.183	0.000	0.000	0.000	0.000
27	C	29	LEU	0	-0.058	-0.014	23.857	0.003	0.003	0.000	0.000	0.000	0.000
28	C	30	PHE	0	0.013	-0.032	18.892	0.010	0.010	0.000	0.000	0.000	0.000
29	C	31	HIS	0	0.043	0.034	20.093	0.048	0.048	0.000	0.000	0.000	0.000
30	C	32	GLN	0	-0.072	-0.034	21.110	-0.017	-0.017	0.000	0.000	0.000	0.000
31	C	33	ALA	0	-0.026	-0.010	19.652	-0.008	-0.008	0.000	0.000	0.000	0.000
32	C	34	GLY	0	-0.007	0.016	18.309	0.048	0.048	0.000	0.000	0.000	0.000
33	C	35	PRO	0	-0.014	-0.011	15.646	0.002	0.002	0.000	0.000	0.000	0.000
34	C	36	VAL	0	0.027	0.018	15.228	0.084	0.084	0.000	0.000	0.000	0.000
35	C	37	ILE	0	-0.088	-0.028	9.393	-0.064	-0.064	0.000	0.000	0.000	0.000
36	C	38	LYS	1	0.894	0.945	8.880	-0.528	-0.528	0.000	0.000	0.000	0.000
37	C	39	VAL	0	0.031	0.015	14.260	0.085	0.085	0.000	0.000	0.000	0.000
38	C	40	LYS	1	0.906	0.967	15.572	-0.204	-0.204	0.000	0.000	0.000	0.000
39	C	41	ILE	0	0.021	0.010	17.326	0.042	0.042	0.000	0.000	0.000	0.000
40	C	42	PRO	0	-0.090	-0.019	18.364	-0.035	-0.035	0.000	0.000	0.000	0.000
41	C	43	LYS	1	0.999	0.972	20.170	-0.097	-0.097	0.000	0.000	0.000	0.000
42	C	44	ASP	-1	-0.875	-0.964	22.268	0.102	0.102	0.000	0.000	0.000	0.000
43	C	45	LYS	1	0.978	0.971	24.482	-0.041	-0.041	0.000	0.000	0.000	0.000
44	C	46	ASP	-1	-0.942	-0.934	26.996	0.052	0.052	0.000	0.000	0.000	0.000
45	C	47	GLY	0	0.066	0.028	28.136	-0.008	-0.008	0.000	0.000	0.000	0.000
46	C	48	LYS	1	0.815	0.908	25.598	-0.114	-0.114	0.000	0.000	0.000	0.000
47	C	49	PRO	0	-0.021	0.005	25.182	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	50	LYS	1	0.891	0.954	22.140	-0.175	-0.175	0.000	0.000	0.000	0.000
49	C	51	GLN	0	0.039	0.011	24.737	-0.012	-0.012	0.000	0.000	0.000	0.000
50	C	52	PHE	0	-0.024	-0.033	18.530	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	53	ALA	0	0.016	0.006	19.078	-0.026	-0.026	0.000	0.000	0.000	0.000
52	C	54	PHE	0	-0.012	0.000	13.425	0.028	0.028	0.000	0.000	0.000	0.000
53	C	55	VAL	0	0.029	0.017	14.996	-0.053	-0.053	0.000	0.000	0.000	0.000
54	C	56	ASN	0	0.041	0.025	8.429	0.266	0.266	0.000	0.000	0.000	0.000
55	C	57	PHE	0	0.056	0.007	11.751	-0.132	-0.132	0.000	0.000	0.000	0.000
56	C	58	LYS	1	0.951	0.976	10.492	-0.108	-0.108	0.000	0.000	0.000	0.000
57	C	59	HIS	0	-0.011	-0.023	10.404	0.052	0.052	0.000	0.000	0.000	0.000
58	C	60	GLU	-1	-0.887	-0.965	10.541	1.008	1.008	0.000	0.000	0.000	0.000
59	C	61	VAL	0	0.085	0.051	12.367	-0.035	-0.035	0.000	0.000	0.000	0.000
60	C	62	SER	0	-0.016	-0.048	15.303	-0.038	-0.038	0.000	0.000	0.000	0.000
61	C	63	VAL	0	-0.023	0.016	12.412	-0.062	-0.062	0.000	0.000	0.000	0.000
62	C	64	PRO	0	-0.004	-0.001	15.716	-0.073	-0.073	0.000	0.000	0.000	0.000
63	C	65	TYR	0	-0.018	0.015	18.709	-0.061	-0.061	0.000	0.000	0.000	0.000
64	C	66	ALA	0	0.080	0.008	18.554	-0.039	-0.039	0.000	0.000	0.000	0.000
65	C	67	MET	0	-0.092	-0.031	17.595	-0.049	-0.049	0.000	0.000	0.000	0.000
66	C	68	ASN	0	-0.053	-0.039	20.846	-0.050	-0.050	0.000	0.000	0.000	0.000
67	C	69	LEU	0	0.009	0.033	23.285	-0.027	-0.027	0.000	0.000	0.000	0.000
68	C	70	LEU	0	0.004	-0.015	21.812	-0.024	-0.024	0.000	0.000	0.000	0.000
69	C	71	ASN	0	0.002	-0.014	23.524	0.005	0.005	0.000	0.000	0.000	0.000
70	C	72	GLY	0	-0.014	-0.005	24.993	-0.017	-0.017	0.000	0.000	0.000	0.000
71	C	73	ILE	0	0.006	0.017	26.469	-0.025	-0.025	0.000	0.000	0.000	0.000
72	C	74	LYS	1	0.900	0.939	28.822	-0.135	-0.135	0.000	0.000	0.000	0.000
73	C	75	LEU	0	0.025	0.018	25.992	-0.006	-0.006	0.000	0.000	0.000	0.000
74	C	76	TYR	0	0.028	-0.009	30.387	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	77	GLY	0	0.029	0.024	33.805	-0.005	-0.005	0.000	0.000	0.000	0.000
76	C	78	ARG	1	0.897	0.955	29.855	-0.154	-0.154	0.000	0.000	0.000	0.000
77	C	79	PRO	0	-0.035	0.001	29.824	0.006	0.006	0.000	0.000	0.000	0.000
78	C	80	ILE	0	0.030	0.042	23.457	0.002	0.002	0.000	0.000	0.000	0.000
79	C	81	LYS	1	0.918	0.945	24.462	-0.242	-0.242	0.000	0.000	0.000	0.000
80	C	82	ILE	0	0.027	0.042	18.997	0.014	0.014	0.000	0.000	0.000	0.000
81	C	83	GLN	0	-0.040	-0.007	18.098	-0.063	-0.063	0.000	0.000	0.000	0.000
82	C	84	PHE	0	0.052	0.016	12.405	0.024	0.024	0.000	0.000	0.000	0.000
83	C	85	ARG	1	0.943	0.986	9.138	-1.969	-1.969	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:ALA)