FMO DATABASE

FMODB ID: N1QMQ

Calculation Name: 3ADY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ADY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZS45

Base Structure: X-ray

Registration Date: 2023-06-20

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-764474.373292
FMO2-HF: Nuclear repulsion	725978.375013
FMO2-HF: Total energy	-38495.998279
FMO2-MP2: Total energy	-38611.926268

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:37:ALA)

Summations of interaction energy for fragment #1(A:37: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.
-13.396	-15.619	29.223	-11.204	-15.793	-0.073

Interaction energy analysis for fragmet #1(A:37:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.030

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	39	ILE	0	0.029	0.021	3.822	-1.542	0.836	-0.025	-1.329	-1.023	0.001
4	A	40	LYS	1	0.880	0.922	6.337	0.547	0.547	0.000	0.000	0.000	0.000
5	A	41	LEU	0	0.008	0.009	9.306	0.042	0.042	0.000	0.000	0.000	0.000
6	A	42	ALA	0	0.023	0.023	11.944	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	66	SER	0	0.016	-0.010	21.334	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.738	0.888	16.397	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	68	ASP	-1	-0.789	-0.883	21.543	0.178	0.178	0.000	0.000	0.000	0.000
10	A	69	ASN	0	-0.023	-0.023	17.855	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	70	THR	0	-0.002	-0.020	20.436	0.022	0.022	0.000	0.000	0.000	0.000
12	A	71	LEU	0	-0.011	-0.012	22.784	0.009	0.009	0.000	0.000	0.000	0.000
13	A	72	THR	0	-0.012	0.017	19.293	0.003	0.003	0.000	0.000	0.000	0.000
14	A	73	ILE	0	-0.017	0.000	14.702	0.042	0.042	0.000	0.000	0.000	0.000
15	A	74	PRO	0	0.041	0.044	18.282	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	75	ASN	0	-0.004	-0.013	18.632	0.034	0.034	0.000	0.000	0.000	0.000
17	A	76	ALA	0	0.028	-0.002	17.147	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	77	TYR	0	0.006	0.008	18.026	0.023	0.023	0.000	0.000	0.000	0.000
19	A	78	ASN	0	0.052	0.013	15.126	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	79	LEU	0	-0.042	-0.016	12.156	0.037	0.037	0.000	0.000	0.000	0.000
21	A	80	GLN	0	-0.014	-0.003	14.647	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	81	ALA	0	-0.008	0.006	13.501	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	82	ARG	1	0.901	0.946	13.794	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	83	ALA	0	-0.022	-0.019	9.631	0.009	0.009	0.000	0.000	0.000	0.000
25	A	84	SER	0	0.001	0.029	10.977	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	85	VAL	0	-0.029	-0.041	5.150	0.037	0.037	0.000	0.000	0.000	0.000
27	A	86	ASP	-1	-0.910	-0.947	7.114	-0.274	-0.274	0.000	0.000	0.000	0.000
28	A	87	TRP	0	-0.021	-0.013	2.669	-2.990	0.149	1.605	-1.732	-3.011	-0.018
29	A	88	SER	0	0.003	0.014	6.070	0.255	0.255	0.000	0.000	0.000	0.000
30	A	89	GLY	0	0.056	0.024	6.602	-0.302	-0.302	0.000	0.000	0.000	0.000
31	A	90	PRO	0	-0.011	-0.018	5.937	0.360	0.360	0.000	0.000	0.000	0.000
32	A	91	ILE	0	0.070	0.031	5.151	-0.015	0.080	-0.001	-0.001	-0.092	0.000
33	A	92	GLU	-1	-0.855	-0.874	6.254	0.800	0.800	0.000	0.000	0.000	0.000
34	A	93	GLU	-1	-0.859	-0.929	1.772	-12.232	-12.619	11.413	-6.272	-4.754	-0.053
35	A	94	LEU	0	0.026	-0.001	2.093	4.343	1.849	12.449	-5.976	-3.979	-0.003
36	A	95	THR	0	-0.018	-0.020	2.790	5.125	-0.017	0.126	5.184	-0.168	-0.003
37	A	96	ALA	0	0.000	0.007	5.671	-0.204	-0.204	0.000	0.000	0.000	0.000
38	A	97	ARG	1	0.901	0.965	2.137	-3.710	-3.673	3.657	-1.034	-2.660	0.003
39	A	98	ILE	0	0.014	0.012	4.174	-1.266	-1.115	-0.001	-0.044	-0.106	0.000
40	A	99	ALA	0	0.015	0.008	6.391	-0.365	-0.365	0.000	0.000	0.000	0.000
41	A	100	LYS	1	0.945	0.975	7.495	-1.076	-1.076	0.000	0.000	0.000	0.000
42	A	101	ALA	0	-0.048	-0.022	7.620	-0.258	-0.258	0.000	0.000	0.000	0.000
43	A	102	ALA	0	-0.002	0.014	9.347	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	103	HIS	0	-0.033	-0.016	12.034	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	104	PHE	0	0.012	0.009	12.443	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	105	ARG	1	0.939	0.965	12.495	-0.259	-0.259	0.000	0.000	0.000	0.000
47	A	106	PHE	0	0.041	0.013	9.552	0.068	0.068	0.000	0.000	0.000	0.000
48	A	107	ARG	1	0.843	0.918	12.480	-0.396	-0.396	0.000	0.000	0.000	0.000
49	A	108	VAL	0	0.042	0.028	11.691	0.020	0.020	0.000	0.000	0.000	0.000
50	A	109	LEU	0	-0.054	-0.008	14.420	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	110	GLY	0	0.042	0.021	17.279	0.001	0.001	0.000	0.000	0.000	0.000
52	A	111	LYS	1	0.901	0.931	17.944	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	112	SER	0	0.068	0.025	12.790	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	113	PRO	0	-0.065	-0.024	14.170	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	114	SER	0	-0.013	0.009	16.236	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	115	VAL	0	0.047	0.027	16.736	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	116	PRO	0	0.012	-0.010	11.298	0.041	0.041	0.000	0.000	0.000	0.000
58	A	117	VAL	0	-0.003	-0.007	11.729	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	118	LEU	0	-0.043	-0.012	9.650	0.024	0.024	0.000	0.000	0.000	0.000
60	A	119	ILE	0	-0.006	0.015	6.040	0.062	0.062	0.000	0.000	0.000	0.000
61	A	120	SER	0	-0.002	-0.026	8.402	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	121	ILE	0	0.016	0.021	6.887	0.084	0.084	0.000	0.000	0.000	0.000
63	A	122	SER	0	0.030	0.008	8.444	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	123	THR	0	0.014	0.004	10.275	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	124	LYS	1	0.953	0.962	11.623	0.078	0.078	0.000	0.000	0.000	0.000
66	A	125	ASP	-1	-0.853	-0.939	14.237	0.141	0.141	0.000	0.000	0.000	0.000
67	A	126	GLU	-1	-0.840	-0.899	12.404	0.220	0.220	0.000	0.000	0.000	0.000
68	A	127	SER	0	-0.045	-0.009	13.140	0.039	0.039	0.000	0.000	0.000	0.000
69	A	128	LEU	0	0.030	-0.004	8.690	0.047	0.047	0.000	0.000	0.000	0.000
70	A	129	ALA	0	-0.012	-0.010	11.372	0.065	0.065	0.000	0.000	0.000	0.000
71	A	130	GLU	-1	-0.850	-0.928	14.100	0.262	0.262	0.000	0.000	0.000	0.000
72	A	131	ILE	0	-0.006	0.007	7.782	0.017	0.017	0.000	0.000	0.000	0.000
73	A	132	LEU	0	-0.033	-0.027	9.053	0.032	0.032	0.000	0.000	0.000	0.000
74	A	133	ARG	1	0.877	0.945	11.288	-0.317	-0.317	0.000	0.000	0.000	0.000
75	A	134	ASP	-1	-0.860	-0.895	11.690	0.203	0.203	0.000	0.000	0.000	0.000
76	A	135	ILE	0	0.006	-0.016	7.037	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	136	ASP	-1	-0.825	-0.926	11.078	0.269	0.269	0.000	0.000	0.000	0.000
78	A	137	TYR	0	-0.022	-0.025	13.984	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	138	GLN	0	-0.024	-0.021	11.129	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	139	ALA	0	-0.030	0.002	12.879	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	140	GLY	0	0.031	0.011	14.546	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	141	LYS	1	0.955	0.961	18.217	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	142	LYS	1	0.897	0.962	16.116	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	143	ALA	0	-0.028	-0.027	14.007	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	144	SER	0	-0.011	0.000	15.978	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	145	ILE	0	-0.004	0.012	10.534	0.033	0.033	0.000	0.000	0.000	0.000
87	A	146	HIS	0	-0.012	-0.005	14.677	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	147	VAL	0	0.006	0.002	14.311	0.071	0.071	0.000	0.000	0.000	0.000
89	A	148	TYR	0	-0.063	-0.048	16.862	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	149	PRO	0	0.045	0.008	19.081	0.021	0.021	0.000	0.000	0.000	0.000
91	A	150	ASN	0	0.006	0.004	20.397	0.001	0.001	0.000	0.000	0.000	0.000
92	A	151	SER	0	-0.032	-0.020	21.265	0.004	0.004	0.000	0.000	0.000	0.000
93	A	152	GLN	0	0.017	0.020	17.333	0.037	0.037	0.000	0.000	0.000	0.000
94	A	153	VAL	0	-0.047	-0.015	15.868	0.033	0.033	0.000	0.000	0.000	0.000
95	A	154	VAL	0	0.023	0.015	10.672	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	155	GLU	-1	-0.786	-0.916	13.483	0.358	0.358	0.000	0.000	0.000	0.000
97	A	156	LEU	0	0.037	0.044	10.250	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	157	ARG	1	0.914	0.942	13.272	-0.287	-0.287	0.000	0.000	0.000	0.000
99	A	158	TYR	0	-0.022	-0.063	11.144	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	159	ALA	0	-0.005	0.012	16.727	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	160	LYS	1	0.812	0.896	16.635	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	161	ILE	0	0.021	0.022	20.895	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ALA)