FMO DATABASE

FMODB ID: NNQNQ

Calculation Name: 3HWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q46QL5

Base Structure: X-ray

Registration Date: 2023-09-23

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	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1256565.876525
FMO2-HF: Nuclear repulsion	1200632.657516
FMO2-HF: Total energy	-55933.219009
FMO2-MP2: Total energy	-56094.953876

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:28:GLN)

Summations of interaction energy for fragment #1(A:28:GLN)

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.
-38.303	-38.336	11.31	-5.312	-5.965	0.058

Interaction energy analysis for fragmet #1(A:28:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : -0.003

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	30	LEU	0	0.034	0.016	3.915	0.311	1.616	-0.004	-0.546	-0.755	0.000
4	A	31	LYS	1	0.879	0.933	1.782	-36.296	-37.746	11.316	-4.747	-5.119	0.058
5	A	32	GLY	0	-0.003	-0.001	4.567	0.586	0.692	-0.001	-0.017	-0.088	0.000
6	A	33	LYS	1	0.831	0.920	7.461	0.709	0.709	0.000	0.000	0.000	0.000
7	A	34	TYR	0	-0.095	-0.072	6.637	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	35	MET	0	0.004	0.017	10.632	0.223	0.223	0.000	0.000	0.000	0.000
9	A	36	LYS	1	0.944	0.971	12.941	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	37	THR	0	-0.005	-0.003	15.151	0.066	0.066	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.001	-0.022	18.902	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	39	THR	0	0.011	0.003	22.019	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	40	GLY	0	0.033	0.020	18.592	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.053	-0.049	12.976	0.037	0.037	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.019	0.003	15.275	0.004	0.004	0.000	0.000	0.000	0.000
16	A	43	MET	0	-0.008	0.001	10.594	0.035	0.035	0.000	0.000	0.000	0.000
17	A	44	VAL	0	-0.016	-0.010	13.204	0.030	0.030	0.000	0.000	0.000	0.000
18	A	45	LEU	0	-0.006	0.004	11.868	0.038	0.038	0.000	0.000	0.000	0.000
19	A	46	ARG	1	0.919	0.938	12.356	-0.350	-0.350	0.000	0.000	0.000	0.000
20	A	47	HIS	0	0.025	0.011	14.771	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	48	GLY	0	-0.005	0.004	15.055	0.025	0.025	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.783	-0.874	11.429	-0.528	-0.528	0.000	0.000	0.000	0.000
23	A	50	ASN	0	0.042	0.028	14.149	0.044	0.044	0.000	0.000	0.000	0.000
24	A	51	VAL	0	0.032	0.001	13.960	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	52	LEU	0	0.009	0.006	15.012	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	53	GLN	0	0.042	0.018	12.276	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	54	ASN	0	0.011	-0.009	10.075	-0.273	-0.273	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.020	0.007	10.662	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	56	GLU	-1	-0.909	-0.949	12.403	-0.691	-0.691	0.000	0.000	0.000	0.000
30	A	57	GLN	0	-0.012	0.004	5.602	0.489	0.489	0.000	0.000	0.000	0.000
31	A	58	LEU	0	0.009	0.004	8.455	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.035	-0.025	10.216	0.048	0.048	0.000	0.000	0.000	0.000
33	A	60	ARG	1	0.785	0.861	8.961	1.191	1.191	0.000	0.000	0.000	0.000
34	A	61	ASP	-1	-0.859	-0.916	5.001	-3.831	-3.825	-0.001	-0.002	-0.003	0.000
35	A	62	GLU	-1	-0.841	-0.880	7.877	-0.392	-0.392	0.000	0.000	0.000	0.000
36	A	63	HIS	0	-0.055	-0.018	10.002	0.271	0.271	0.000	0.000	0.000	0.000
37	A	64	ILE	0	-0.005	0.009	13.468	0.113	0.113	0.000	0.000	0.000	0.000
38	A	65	PRO	0	-0.001	0.020	15.872	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	66	SER	0	0.017	-0.019	19.307	0.012	0.012	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.003	0.001	18.906	0.007	0.007	0.000	0.000	0.000	0.000
41	A	68	SER	0	-0.009	0.003	20.903	0.000	0.000	0.000	0.000	0.000	0.000
42	A	69	PHE	0	0.001	-0.003	19.179	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	70	VAL	0	0.008	0.004	21.920	0.003	0.003	0.000	0.000	0.000	0.000
44	A	71	GLY	0	0.015	0.003	21.494	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	72	ILE	0	0.017	0.022	22.067	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	73	GLY	0	0.065	0.032	21.571	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	74	PHE	0	0.031	0.045	22.306	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	75	MET	0	-0.030	-0.011	20.048	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	76	SER	0	0.046	0.021	21.729	0.011	0.011	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.897	-0.925	22.811	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.023	0.013	23.031	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	79	THR	0	-0.021	-0.014	24.365	0.014	0.014	0.000	0.000	0.000	0.000
53	A	80	PHE	0	0.001	-0.008	25.367	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.033	0.006	28.102	0.000	0.000	0.000	0.000	0.000	0.000
55	A	82	PHE	0	-0.050	-0.020	30.637	0.001	0.001	0.000	0.000	0.000	0.000
56	A	83	TYR	0	-0.023	0.000	32.090	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.784	-0.878	34.067	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.067	0.008	36.389	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.005	0.022	37.930	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	87	ARG	1	0.709	0.815	36.419	0.123	0.123	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.861	0.945	34.109	0.129	0.129	0.000	0.000	0.000	0.000
62	A	89	GLN	0	0.029	0.024	32.289	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	90	PHE	0	-0.012	-0.006	28.334	0.007	0.007	0.000	0.000	0.000	0.000
64	A	91	ASP	-1	-0.827	-0.900	31.705	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	92	PRO	0	-0.009	0.000	29.773	0.000	0.000	0.000	0.000	0.000	0.000
66	A	93	LYS	1	0.867	0.929	30.294	0.113	0.113	0.000	0.000	0.000	0.000
67	A	94	THR	0	0.021	0.008	26.908	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	95	TYR	0	0.027	0.030	28.635	0.010	0.010	0.000	0.000	0.000	0.000
69	A	96	ARG	1	0.840	0.866	25.558	0.105	0.105	0.000	0.000	0.000	0.000
70	A	97	ASN	0	-0.039	-0.018	26.428	0.004	0.004	0.000	0.000	0.000	0.000
71	A	98	VAL	0	-0.006	0.005	26.928	0.009	0.009	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.855	-0.922	26.431	0.019	0.019	0.000	0.000	0.000	0.000
73	A	100	MET	0	-0.055	-0.020	21.733	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	101	ALA	0	0.023	0.007	26.210	0.005	0.005	0.000	0.000	0.000	0.000
75	A	102	ASN	0	-0.002	0.007	26.796	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	103	MET	0	0.000	0.013	19.102	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	104	THR	0	-0.010	-0.028	24.761	0.013	0.013	0.000	0.000	0.000	0.000
78	A	105	GLY	0	0.008	-0.007	22.953	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	106	SER	0	-0.020	0.010	22.078	0.013	0.013	0.000	0.000	0.000	0.000
80	A	107	ILE	0	-0.007	-0.004	15.406	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	108	ALA	0	0.011	0.010	19.327	0.034	0.034	0.000	0.000	0.000	0.000
82	A	109	TRP	0	-0.035	-0.013	13.719	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	110	LYS	1	0.921	0.937	20.210	0.317	0.317	0.000	0.000	0.000	0.000
84	A	111	GLU	-1	-0.838	-0.887	21.127	-0.350	-0.350	0.000	0.000	0.000	0.000
85	A	112	GLY	0	0.010	0.001	19.784	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.861	0.933	16.621	0.362	0.362	0.000	0.000	0.000	0.000
87	A	114	PRO	0	0.053	0.025	13.285	0.050	0.050	0.000	0.000	0.000	0.000
88	A	115	SER	0	-0.043	-0.008	16.513	0.033	0.033	0.000	0.000	0.000	0.000
89	A	116	ILE	0	0.029	0.017	15.513	0.034	0.034	0.000	0.000	0.000	0.000
90	A	117	HIS	0	-0.020	0.004	19.414	0.005	0.005	0.000	0.000	0.000	0.000
91	A	118	ALA	0	0.011	-0.008	21.660	0.007	0.007	0.000	0.000	0.000	0.000
92	A	119	HIS	0	0.001	0.007	23.767	0.011	0.011	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.047	0.018	25.958	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	121	THR	0	-0.085	-0.046	27.439	0.004	0.004	0.000	0.000	0.000	0.000
95	A	122	VAL	0	-0.031	-0.017	27.219	0.000	0.000	0.000	0.000	0.000	0.000
96	A	123	THR	0	0.024	0.016	29.922	0.001	0.001	0.000	0.000	0.000	0.000
97	A	124	ASP	-1	-0.787	-0.878	31.139	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	125	GLY	0	0.022	0.020	33.336	0.006	0.006	0.000	0.000	0.000	0.000
99	A	126	THR	0	-0.079	-0.063	35.700	0.003	0.003	0.000	0.000	0.000	0.000
100	A	127	PHE	0	-0.041	-0.024	34.956	0.002	0.002	0.000	0.000	0.000	0.000
101	A	128	GLN	0	-0.046	-0.019	36.965	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	129	GLY	0	0.013	0.011	34.694	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	130	ALA	0	-0.032	-0.016	33.456	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	131	GLY	0	0.047	0.017	30.575	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	132	GLY	0	-0.024	0.002	30.273	0.003	0.003	0.000	0.000	0.000	0.000
106	A	133	HIS	0	0.064	0.030	25.772	0.009	0.009	0.000	0.000	0.000	0.000
107	A	134	LEU	0	-0.006	-0.011	22.712	0.004	0.004	0.000	0.000	0.000	0.000
108	A	135	LEU	0	-0.067	-0.037	23.803	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	136	GLY	0	0.007	0.000	20.463	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.021	-0.005	19.694	0.032	0.032	0.000	0.000	0.000	0.000
111	A	138	THR	0	0.005	0.007	17.753	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	139	VAL	0	0.037	0.016	16.635	0.033	0.033	0.000	0.000	0.000	0.000
113	A	140	GLY	0	0.017	0.009	18.706	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	141	THR	0	0.000	-0.022	19.708	0.012	0.012	0.000	0.000	0.000	0.000
115	A	142	GLY	0	-0.013	-0.008	19.925	0.013	0.013	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.073	-0.041	17.934	0.016	0.016	0.000	0.000	0.000	0.000
117	A	144	CYS	0	-0.048	-0.036	17.569	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.904	-0.917	17.039	0.097	0.097	0.000	0.000	0.000	0.000
119	A	146	ILE	0	0.017	-0.010	15.903	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	147	THR	0	-0.005	0.005	17.603	0.012	0.012	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.010	-0.020	16.250	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	149	THR	0	0.002	0.008	19.185	0.019	0.019	0.000	0.000	0.000	0.000
123	A	150	VAL	0	-0.004	-0.013	17.310	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	151	TYR	0	-0.034	-0.026	20.641	0.043	0.043	0.000	0.000	0.000	0.000
125	A	152	PRO	0	0.007	0.000	21.661	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	153	GLN	0	0.030	0.007	23.212	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	154	ARG	1	0.857	0.921	18.493	0.398	0.398	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.056	-0.014	22.292	0.026	0.026	0.000	0.000	0.000	0.000
129	A	156	ASP	-1	-0.803	-0.888	22.342	-0.383	-0.383	0.000	0.000	0.000	0.000
130	A	157	ARG	1	0.822	0.893	21.559	0.314	0.314	0.000	0.000	0.000	0.000
131	A	158	PHE	0	-0.019	-0.008	26.191	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	159	VAL	0	-0.005	-0.010	29.343	0.001	0.001	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.850	-0.927	31.858	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	161	PRO	0	-0.018	-0.016	34.822	0.000	0.000	0.000	0.000	0.000	0.000
135	A	162	GLU	-1	-0.876	-0.937	37.888	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	163	ILE	0	-0.053	-0.022	34.822	0.005	0.005	0.000	0.000	0.000	0.000
137	A	164	GLN	0	-0.097	-0.050	35.969	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.027	0.010	32.514	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	166	ASN	0	-0.060	-0.035	27.507	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	167	VAL	0	0.029	0.023	29.649	0.004	0.004	0.000	0.000	0.000	0.000
141	A	168	LEU	0	-0.045	-0.021	24.995	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	169	GLY	0	0.033	0.024	27.728	0.016	0.016	0.000	0.000	0.000	0.000
143	A	170	LEU	0	-0.002	-0.017	28.236	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	171	PRO	0	0.001	0.011	28.944	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLN)