FMO DATABASE

FMODB ID: 85KKY

Calculation Name: 2Q87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q87

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UGN4

Base Structure: X-ray

Registration Date: 2023-06-26

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-838034.240019
FMO2-HF: Nuclear repulsion	795914.083174
FMO2-HF: Total energy	-42120.156846
FMO2-MP2: Total energy	-42242.434475

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-44.683	-33.16	14.989	-12.406	-14.11	-0.099

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.005

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	4	ALA	0	0.061	0.043	3.635	0.045	2.323	0.022	-1.222	-1.079	0.006
4	A	5	ARG	1	0.858	0.919	5.692	-1.588	-1.557	-0.001	-0.004	-0.026	0.000
5	A	6	THR	0	0.035	0.033	8.857	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.047	-0.031	11.756	0.026	0.026	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.012	0.009	14.348	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.016	-0.024	17.843	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.027	0.000	21.036	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.082	0.023	24.162	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.065	-0.030	25.388	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.043	-0.019	24.520	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.038	-0.031	22.822	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.001	0.023	16.308	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.005	-0.007	17.652	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.023	0.015	11.245	0.065	0.065	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.047	-0.025	12.649	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.057	-0.033	5.929	0.333	0.333	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.012	0.001	8.609	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.021	-0.022	7.337	0.118	0.118	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.837	-0.914	6.504	2.195	2.195	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.918	0.930	9.948	-0.580	-0.580	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.881	-0.929	9.175	0.349	0.349	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.132	0.057	6.542	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.844	0.919	11.121	-0.314	-0.314	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.043	-0.030	14.317	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.065	0.050	10.555	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.038	-0.035	14.393	0.163	0.163	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.755	0.879	10.836	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.054	0.011	9.658	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.048	0.014	9.754	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.051	-0.012	11.034	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.871	0.955	10.956	0.315	0.315	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.033	0.015	8.089	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.021	-0.009	9.241	0.254	0.254	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.003	0.015	12.244	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.015	-0.013	15.217	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.027	-0.006	13.838	-0.116	-0.116	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.045	0.012	12.565	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.908	-0.954	13.660	-0.400	-0.400	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.742	0.850	13.557	0.621	0.621	0.000	0.000	0.000	0.000
42	A	44	ILE	0	0.035	0.025	14.954	0.066	0.066	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.041	-0.018	15.531	0.060	0.060	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.742	-0.861	15.088	-0.472	-0.472	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.090	-0.054	15.168	0.052	0.052	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.759	0.868	16.183	0.148	0.148	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.099	0.036	18.389	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.016	-0.016	19.806	0.028	0.028	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.002	0.013	18.657	0.020	0.020	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.016	0.025	20.773	0.023	0.023	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.921	0.958	19.338	0.062	0.062	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.778	0.855	20.082	0.059	0.059	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.014	-0.001	20.689	0.012	0.012	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.064	0.043	22.081	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.774	0.837	21.951	0.095	0.095	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.056	0.055	16.860	0.023	0.023	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.006	-0.008	18.974	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.014	0.012	13.053	0.027	0.027	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.894	0.939	16.687	-0.148	-0.148	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.740	-0.850	14.828	0.087	0.087	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.064	-0.030	15.771	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.125	0.063	15.881	0.047	0.047	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.051	-0.017	16.934	0.036	0.036	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.029	-0.032	17.275	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.077	-0.013	12.399	0.037	0.037	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.059	0.025	11.845	0.121	0.121	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.017	0.011	8.743	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.039	-0.026	12.624	0.069	0.069	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.040	0.021	12.299	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.057	-0.027	15.094	0.055	0.055	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.028	0.010	15.732	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.834	-0.892	19.471	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.025	-0.015	23.276	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.014	0.004	19.045	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.038	-0.003	22.507	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.904	-0.975	21.804	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.918	-0.934	20.962	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.786	-0.842	18.535	-0.123	-0.123	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.018	0.024	16.704	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.040	0.031	14.192	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.017	-0.037	7.947	0.047	0.047	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.100	-0.077	9.185	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	85	TRP	0	-0.010	-0.026	5.238	0.109	0.109	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.053	0.016	5.649	-0.197	-0.197	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.030	-0.029	7.293	0.449	0.449	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.747	-0.836	9.505	-0.928	-0.928	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.026	-0.028	12.415	0.168	0.168	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.039	-0.031	15.844	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.069	-0.033	18.404	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.038	-0.006	17.227	0.018	0.018	0.000	0.000	0.000	0.000
91	A	94	GLN	0	0.023	0.014	16.213	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.754	-0.859	14.727	-0.623	-0.623	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.004	-0.011	7.862	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	97	HIS	0	-0.083	-0.047	8.361	0.184	0.184	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.846	-0.918	1.911	-23.095	-22.441	7.448	-4.354	-3.750	-0.055
96	A	99	PRO	0	-0.036	-0.001	2.456	0.960	1.890	0.927	-0.602	-1.255	0.000
97	A	100	VAL	0	-0.007	-0.015	2.612	-4.128	-1.741	2.621	-1.900	-3.108	-0.021
98	A	101	VAL	0	-0.083	-0.060	3.006	0.111	1.488	0.700	-0.900	-1.177	-0.007
99	A	102	GLU	-1	-0.823	-0.883	2.264	-18.270	-14.425	3.273	-3.401	-3.718	-0.022
100	A	103	VAL	0	-0.042	-0.048	4.567	0.295	0.316	-0.001	-0.023	0.003	0.000
101	A	104	GLU	-1	-0.818	-0.884	8.186	-0.435	-0.435	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.010	-0.004	10.882	0.099	0.099	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.028	-0.019	14.214	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.029	0.000	17.212	0.024	0.024	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.044	0.035	20.683	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)