FMO DATABASE

FMODB ID: YZ8M2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-559482.129593
FMO2-HF: Nuclear repulsion	527407.962935
FMO2-HF: Total energy	-32074.166658
FMO2-MP2: Total energy	-32170.278539

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.
-7.487	-18.321	15.609	1.878	-6.653	0.014

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 : 0.011 / q_NPA : 0.014

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	0.037	0.015	2.638	7.977	2.822	1.971	5.753	-2.569	-0.002
4	C	6	ALA	0	0.024	-0.016	1.970	-9.142	-14.956	13.586	-4.053	-3.719	0.014
5	C	7	GLU	-1	-0.836	-0.891	3.473	-2.416	-2.280	0.053	0.180	-0.369	0.002
6	C	8	ALA	0	0.026	0.016	5.114	-1.068	-1.069	-0.001	-0.002	0.004	0.000
7	C	9	ASP	-1	-0.850	-0.916	6.784	2.210	2.210	0.000	0.000	0.000	0.000
8	C	10	ARG	1	0.878	0.942	6.456	-1.885	-1.885	0.000	0.000	0.000	0.000
9	C	11	THR	0	-0.030	-0.020	8.799	-0.389	-0.389	0.000	0.000	0.000	0.000
10	C	12	LEU	0	-0.030	0.004	11.180	0.021	0.021	0.000	0.000	0.000	0.000
11	C	13	PHE	0	-0.008	-0.005	14.826	-0.039	-0.039	0.000	0.000	0.000	0.000
12	C	14	VAL	0	0.018	0.003	16.839	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	15	GLY	0	0.045	0.008	20.249	-0.024	-0.024	0.000	0.000	0.000	0.000
14	C	16	ASN	0	-0.057	-0.039	23.157	-0.017	-0.017	0.000	0.000	0.000	0.000
15	C	17	LEU	0	0.061	0.039	22.665	-0.006	-0.006	0.000	0.000	0.000	0.000
16	C	18	GLU	-1	-0.734	-0.836	26.739	0.106	0.106	0.000	0.000	0.000	0.000
17	C	19	THR	0	-0.037	-0.040	28.983	0.002	0.002	0.000	0.000	0.000	0.000
18	C	20	LYS	1	0.885	0.946	30.840	-0.105	-0.105	0.000	0.000	0.000	0.000
19	C	21	VAL	0	-0.042	-0.009	24.884	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	22	THR	0	0.004	-0.018	25.426	0.000	0.000	0.000	0.000	0.000	0.000
21	C	23	GLU	-1	-0.771	-0.885	20.442	0.170	0.170	0.000	0.000	0.000	0.000
22	C	24	GLU	-1	-0.760	-0.877	21.578	0.143	0.143	0.000	0.000	0.000	0.000
23	C	25	LEU	0	-0.023	-0.003	23.873	0.007	0.007	0.000	0.000	0.000	0.000
24	C	26	LEU	0	-0.010	-0.019	20.698	0.009	0.009	0.000	0.000	0.000	0.000
25	C	27	PHE	0	-0.010	-0.003	17.432	0.030	0.030	0.000	0.000	0.000	0.000
26	C	28	GLU	-1	-0.861	-0.941	20.782	0.164	0.164	0.000	0.000	0.000	0.000
27	C	29	LEU	0	-0.064	-0.017	23.701	0.004	0.004	0.000	0.000	0.000	0.000
28	C	30	PHE	0	0.019	-0.017	18.532	0.009	0.009	0.000	0.000	0.000	0.000
29	C	31	HIS	0	0.025	0.022	19.929	0.046	0.046	0.000	0.000	0.000	0.000
30	C	32	GLN	0	-0.051	-0.025	20.921	-0.016	-0.016	0.000	0.000	0.000	0.000
31	C	33	ALA	0	-0.014	0.004	19.611	-0.008	-0.008	0.000	0.000	0.000	0.000
32	C	34	GLY	0	-0.004	0.007	18.429	0.032	0.032	0.000	0.000	0.000	0.000
33	C	35	PRO	0	-0.001	-0.004	16.128	0.009	0.009	0.000	0.000	0.000	0.000
34	C	36	VAL	0	0.011	0.014	14.988	0.072	0.072	0.000	0.000	0.000	0.000
35	C	37	ILE	0	-0.062	-0.021	9.501	-0.060	-0.060	0.000	0.000	0.000	0.000
36	C	38	LYS	1	0.794	0.876	8.443	-0.552	-0.552	0.000	0.000	0.000	0.000
37	C	39	VAL	0	0.039	0.023	14.202	0.073	0.073	0.000	0.000	0.000	0.000
38	C	40	LYS	1	0.798	0.883	15.622	-0.184	-0.184	0.000	0.000	0.000	0.000
39	C	41	ILE	0	0.043	0.044	17.486	0.036	0.036	0.000	0.000	0.000	0.000
40	C	42	PRO	0	-0.048	-0.016	18.169	-0.032	-0.032	0.000	0.000	0.000	0.000
41	C	43	LYS	1	0.898	0.942	19.945	-0.130	-0.130	0.000	0.000	0.000	0.000
42	C	44	ASP	-1	-0.787	-0.888	21.994	0.107	0.107	0.000	0.000	0.000	0.000
43	C	45	LYS	1	0.888	0.917	24.611	-0.044	-0.044	0.000	0.000	0.000	0.000
44	C	46	ASP	-1	-0.867	-0.876	26.994	0.040	0.040	0.000	0.000	0.000	0.000
45	C	47	GLY	0	0.049	0.015	28.481	-0.007	-0.007	0.000	0.000	0.000	0.000
46	C	48	LYS	1	0.819	0.884	26.884	-0.097	-0.097	0.000	0.000	0.000	0.000
47	C	49	PRO	0	-0.005	0.030	24.852	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	50	LYS	1	0.860	0.919	21.703	-0.148	-0.148	0.000	0.000	0.000	0.000
49	C	51	GLN	0	-0.009	-0.018	24.622	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	52	PHE	0	-0.019	-0.022	18.650	0.001	0.001	0.000	0.000	0.000	0.000
51	C	53	ALA	0	0.005	0.000	19.106	-0.024	-0.024	0.000	0.000	0.000	0.000
52	C	54	PHE	0	-0.006	0.002	13.493	0.023	0.023	0.000	0.000	0.000	0.000
53	C	55	VAL	0	0.017	0.010	14.882	-0.061	-0.061	0.000	0.000	0.000	0.000
54	C	56	ASN	0	0.034	0.016	8.297	0.260	0.260	0.000	0.000	0.000	0.000
55	C	57	PHE	0	0.049	0.020	11.732	-0.123	-0.123	0.000	0.000	0.000	0.000
56	C	58	LYS	1	0.917	0.948	10.492	-0.075	-0.075	0.000	0.000	0.000	0.000
57	C	59	HIS	0	-0.007	-0.018	10.909	-0.029	-0.029	0.000	0.000	0.000	0.000
58	C	60	GLU	-1	-0.881	-0.945	10.129	0.779	0.779	0.000	0.000	0.000	0.000
59	C	61	VAL	0	0.085	0.044	11.901	-0.031	-0.031	0.000	0.000	0.000	0.000
60	C	62	SER	0	-0.025	-0.036	15.246	-0.045	-0.045	0.000	0.000	0.000	0.000
61	C	63	VAL	0	-0.006	0.011	12.467	-0.044	-0.044	0.000	0.000	0.000	0.000
62	C	64	PRO	0	0.005	0.003	15.710	-0.062	-0.062	0.000	0.000	0.000	0.000
63	C	65	TYR	0	0.001	0.018	18.584	-0.053	-0.053	0.000	0.000	0.000	0.000
64	C	66	ALA	0	0.065	0.015	18.597	-0.037	-0.037	0.000	0.000	0.000	0.000
65	C	67	MET	0	-0.090	-0.044	18.012	-0.041	-0.041	0.000	0.000	0.000	0.000
66	C	68	ASN	0	-0.079	-0.039	21.194	-0.037	-0.037	0.000	0.000	0.000	0.000
67	C	69	LEU	0	0.014	0.019	23.720	-0.023	-0.023	0.000	0.000	0.000	0.000
68	C	70	LEU	0	0.003	-0.002	21.738	-0.020	-0.020	0.000	0.000	0.000	0.000
69	C	71	ASN	0	0.023	0.008	23.683	-0.006	-0.006	0.000	0.000	0.000	0.000
70	C	72	GLY	0	-0.004	0.005	25.179	-0.017	-0.017	0.000	0.000	0.000	0.000
71	C	73	ILE	0	0.020	0.014	26.383	-0.022	-0.022	0.000	0.000	0.000	0.000
72	C	74	LYS	1	0.931	0.958	29.112	-0.122	-0.122	0.000	0.000	0.000	0.000
73	C	75	LEU	0	0.048	0.040	25.898	-0.012	-0.012	0.000	0.000	0.000	0.000
74	C	76	TYR	0	-0.022	-0.031	30.008	-0.004	-0.004	0.000	0.000	0.000	0.000
75	C	77	GLY	0	0.025	0.020	33.742	-0.006	-0.006	0.000	0.000	0.000	0.000
76	C	78	ARG	1	0.789	0.868	29.970	-0.141	-0.141	0.000	0.000	0.000	0.000
77	C	79	PRO	0	-0.035	-0.004	30.235	0.006	0.006	0.000	0.000	0.000	0.000
78	C	80	ILE	0	0.005	0.015	23.633	0.003	0.003	0.000	0.000	0.000	0.000
79	C	81	LYS	1	0.919	0.945	24.509	-0.216	-0.216	0.000	0.000	0.000	0.000
80	C	82	ILE	0	0.038	0.033	19.160	0.018	0.018	0.000	0.000	0.000	0.000
81	C	83	GLN	0	-0.029	-0.008	18.349	-0.054	-0.054	0.000	0.000	0.000	0.000
82	C	84	PHE	0	0.029	0.006	11.532	0.016	0.016	0.000	0.000	0.000	0.000
83	C	85	ARG	1	0.862	0.936	8.353	-2.157	-2.157	0.000	0.000	0.000	0.000

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