FMO DATABASE

FMODB ID: 491GN

Calculation Name: 3AQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AQQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y2V2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	101
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-721127.574662
FMO2-HF: Nuclear repulsion	681817.444376
FMO2-HF: Total energy	-39310.130286
FMO2-MP2: Total energy	-39422.949036

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:41:SER)

Summations of interaction energy for fragment #1(A:41: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.
-19.712	-18.513	4.592	-2.336	-3.454	0.03

Interaction energy analysis for fragmet #1(A:41:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.020

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	43	LEU	0	0.042	0.026	3.612	-0.873	0.277	0.001	-0.385	-0.767	0.001
4	A	44	PRO	0	0.002	0.018	4.225	0.943	1.062	-0.001	-0.008	-0.110	0.000
5	A	45	THR	0	0.021	0.001	7.261	0.454	0.454	0.000	0.000	0.000	0.000
6	A	46	ARG	1	0.857	0.889	10.508	0.578	0.578	0.000	0.000	0.000	0.000
7	A	47	ARG	1	0.881	0.938	13.675	0.555	0.555	0.000	0.000	0.000	0.000
8	A	48	THR	0	-0.023	0.000	9.914	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	49	ARG	1	0.759	0.860	10.232	0.656	0.656	0.000	0.000	0.000	0.000
10	A	50	THR	0	0.055	0.022	12.217	0.064	0.064	0.000	0.000	0.000	0.000
11	A	51	PHE	0	0.062	0.031	14.682	0.022	0.022	0.000	0.000	0.000	0.000
12	A	52	SER	0	0.045	0.017	17.455	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	53	ALA	0	-0.027	0.000	12.677	0.050	0.050	0.000	0.000	0.000	0.000
14	A	54	THR	0	0.041	0.003	14.793	0.005	0.005	0.000	0.000	0.000	0.000
15	A	55	VAL	0	-0.002	0.013	16.317	0.014	0.014	0.000	0.000	0.000	0.000
16	A	56	ARG	1	0.937	0.967	14.176	-0.150	-0.150	0.000	0.000	0.000	0.000
17	A	57	ALA	0	0.013	0.009	14.895	0.018	0.018	0.000	0.000	0.000	0.000
18	A	58	SER	0	-0.056	-0.032	16.978	0.004	0.004	0.000	0.000	0.000	0.000
19	A	59	GLN	0	-0.021	-0.017	20.077	0.010	0.010	0.000	0.000	0.000	0.000
20	A	60	GLY	0	0.001	0.021	19.705	0.018	0.018	0.000	0.000	0.000	0.000
21	A	61	PRO	0	-0.006	-0.014	20.452	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	62	VAL	0	-0.013	-0.002	20.503	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	63	TYR	0	-0.007	-0.004	18.916	0.020	0.020	0.000	0.000	0.000	0.000
24	A	64	LYS	1	0.891	0.922	21.270	0.030	0.030	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.029	0.007	19.209	0.036	0.036	0.000	0.000	0.000	0.000
26	A	66	VAL	0	-0.013	0.011	19.205	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	67	CYS	0	-0.052	-0.012	16.641	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	68	LYS	1	0.822	0.887	14.480	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	69	CYS	0	-0.061	-0.043	13.713	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	70	PHE	0	0.006	-0.007	12.944	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	71	CYM	-1	-0.806	-0.727	12.565	-0.831	-0.831	0.000	0.000	0.000	0.000
32	A	72	ARG	1	0.855	0.878	13.505	0.323	0.323	0.000	0.000	0.000	0.000
33	A	73	SER	0	0.011	-0.050	15.621	0.004	0.004	0.000	0.000	0.000	0.000
34	A	74	LYS	1	0.800	0.799	10.017	0.992	0.992	0.000	0.000	0.000	0.000
35	A	75	GLY	0	0.006	0.015	10.272	-0.304	-0.304	0.000	0.000	0.000	0.000
36	A	76	HIS	0	-0.063	-0.038	7.789	-0.437	-0.437	0.000	0.000	0.000	0.000
37	A	77	GLY	0	0.032	0.011	9.517	0.133	0.133	0.000	0.000	0.000	0.000
38	A	78	PHE	0	-0.068	-0.027	6.575	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	79	ILE	0	0.028	0.022	11.719	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	80	THR	0	0.002	-0.011	14.600	0.083	0.083	0.000	0.000	0.000	0.000
41	A	81	PRO	0	-0.037	-0.008	15.542	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	82	ALA	0	0.014	0.005	18.477	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	83	ASP	-1	-0.932	-0.968	21.371	0.105	0.105	0.000	0.000	0.000	0.000
44	A	84	GLY	0	-0.028	-0.002	20.616	0.012	0.012	0.000	0.000	0.000	0.000
45	A	85	GLY	0	-0.010	-0.015	17.242	0.018	0.018	0.000	0.000	0.000	0.000
46	A	86	PRO	0	-0.036	-0.017	11.976	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	87	ASP	-1	-0.781	-0.859	11.718	0.060	0.060	0.000	0.000	0.000	0.000
48	A	88	ILE	0	0.001	0.010	10.492	0.213	0.213	0.000	0.000	0.000	0.000
49	A	89	PHE	0	-0.023	-0.008	5.280	-0.486	-0.376	-0.001	-0.002	-0.106	0.000
50	A	90	LEU	0	0.072	0.032	8.450	0.015	0.015	0.000	0.000	0.000	0.000
51	A	91	HIS	0	0.045	0.034	7.791	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	92	ILE	0	0.053	0.018	10.039	0.201	0.201	0.000	0.000	0.000	0.000
53	A	93	SER	0	-0.055	-0.033	11.823	0.147	0.147	0.000	0.000	0.000	0.000
54	A	94	ASP	-1	-0.799	-0.884	11.802	-0.640	-0.640	0.000	0.000	0.000	0.000
55	A	95	VAL	0	0.000	0.015	14.562	0.076	0.076	0.000	0.000	0.000	0.000
56	A	96	GLU	-1	-0.876	-0.911	16.951	-0.300	-0.300	0.000	0.000	0.000	0.000
57	A	97	GLY	0	0.041	0.002	20.649	0.029	0.029	0.000	0.000	0.000	0.000
58	A	98	GLU	-1	-0.904	-0.936	22.636	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	99	TYR	0	-0.072	-0.051	23.623	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	100	VAL	0	-0.047	-0.019	18.871	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	101	PRO	0	-0.020	-0.018	16.450	0.033	0.033	0.000	0.000	0.000	0.000
62	A	102	VAL	0	-0.007	-0.006	18.848	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	103	GLU	-1	-0.835	-0.930	17.697	-0.365	-0.365	0.000	0.000	0.000	0.000
64	A	104	GLY	0	-0.010	-0.008	20.237	0.023	0.023	0.000	0.000	0.000	0.000
65	A	105	ASP	-1	-0.769	-0.859	20.724	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	106	GLU	-1	-0.815	-0.887	21.068	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	107	VAL	0	-0.019	-0.014	17.700	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	108	THR	0	-0.012	-0.018	21.076	0.037	0.037	0.000	0.000	0.000	0.000
69	A	109	TYR	0	-0.042	-0.017	15.897	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	110	LYS	1	0.820	0.914	17.450	0.126	0.126	0.000	0.000	0.000	0.000
71	A	111	MET	0	0.007	0.004	14.074	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	112	CYS	0	-0.041	-0.024	10.938	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	113	SER	0	-0.013	0.006	10.100	0.014	0.014	0.000	0.000	0.000	0.000
74	A	114	ILE	0	-0.006	-0.002	4.423	-0.309	-0.241	-0.001	-0.006	-0.061	0.000
75	A	115	PRO	0	0.057	-0.002	7.799	0.319	0.319	0.000	0.000	0.000	0.000
76	A	116	PRO	0	-0.030	0.005	10.509	0.093	0.093	0.000	0.000	0.000	0.000
77	A	117	LYN	0	-0.043	-0.021	6.753	-0.174	-0.174	0.000	0.000	0.000	0.000
78	A	118	ASN	0	-0.051	-0.031	6.288	0.887	0.887	0.000	0.000	0.000	0.000
79	A	119	GLU	-1	-0.865	-0.935	8.622	1.050	1.050	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.884	0.957	2.089	-21.478	-21.726	4.594	-1.935	-2.410	0.029
81	A	121	LEU	0	0.030	0.015	7.306	-0.467	-0.467	0.000	0.000	0.000	0.000
82	A	122	GLN	0	-0.027	-0.014	7.690	0.160	0.160	0.000	0.000	0.000	0.000
83	A	123	ALA	0	0.014	0.020	9.459	0.058	0.058	0.000	0.000	0.000	0.000
84	A	124	VAL	0	-0.033	-0.039	12.457	-0.148	-0.148	0.000	0.000	0.000	0.000
85	A	125	GLU	-1	-0.802	-0.908	14.748	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	126	VAL	0	-0.006	0.003	14.519	0.040	0.040	0.000	0.000	0.000	0.000
87	A	127	VAL	0	0.036	0.032	17.897	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	128	ILE	0	0.009	0.003	20.430	0.019	0.019	0.000	0.000	0.000	0.000
89	A	129	THR	0	-0.111	-0.066	22.513	0.020	0.020	0.000	0.000	0.000	0.000
90	A	130	HIS	0	0.008	-0.001	25.070	0.005	0.005	0.000	0.000	0.000	0.000
91	A	131	LEU	0	-0.002	0.012	24.742	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	132	ALA	0	0.018	0.000	24.488	0.017	0.017	0.000	0.000	0.000	0.000
93	A	133	PRO	0	-0.003	-0.014	26.540	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	134	GLY	0	-0.003	0.005	30.312	0.006	0.006	0.000	0.000	0.000	0.000
95	A	135	THR	0	-0.025	-0.006	24.594	0.004	0.004	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.897	0.949	27.686	0.169	0.169	0.000	0.000	0.000	0.000
97	A	137	HIS	0	0.014	-0.006	23.905	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	138	GLU	-1	-0.817	-0.867	23.606	-0.343	-0.343	0.000	0.000	0.000	0.000
99	A	139	THR	0	0.033	0.017	24.380	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	140	TRP	0	-0.014	-0.011	17.167	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	141	SER	0	-0.040	-0.014	23.533	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:SER)