FMO DATABASE

FMODB ID: 89M9Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1256162.882356
FMO2-HF: Nuclear repulsion	1200229.802268
FMO2-HF: Total energy	-55933.080088
FMO2-MP2: Total energy	-56094.821293

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.
-39.084	-38.657	10.387	-5.226	-5.589	0.06

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 : 0.043 / q_NPA : -0.006

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	0.021	0.014	3.676	0.129	1.542	-0.005	-0.559	-0.850	0.000
4	A	31	LYS	1	0.892	0.941	1.781	-36.618	-37.693	10.394	-4.652	-4.667	0.060
5	A	32	GLY	0	-0.016	-0.019	4.577	0.162	0.243	-0.001	-0.014	-0.066	0.000
6	A	33	LYS	1	0.848	0.932	7.687	0.499	0.499	0.000	0.000	0.000	0.000
7	A	34	TYR	0	-0.071	-0.061	6.845	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	35	MET	0	-0.008	0.009	10.681	0.218	0.218	0.000	0.000	0.000	0.000
9	A	36	LYS	1	0.960	0.975	13.228	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	37	THR	0	-0.003	-0.001	15.264	0.063	0.063	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.014	-0.025	18.926	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	39	THR	0	0.006	-0.002	22.011	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	40	GLY	0	0.048	0.024	18.640	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.060	-0.054	13.284	0.033	0.033	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.023	0.007	15.534	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	43	MET	0	0.005	-0.002	10.612	0.045	0.045	0.000	0.000	0.000	0.000
17	A	44	VAL	0	-0.021	-0.007	13.226	0.023	0.023	0.000	0.000	0.000	0.000
18	A	45	LEU	0	-0.031	-0.008	11.924	0.022	0.022	0.000	0.000	0.000	0.000
19	A	46	ARG	1	0.924	0.934	12.462	-0.376	-0.376	0.000	0.000	0.000	0.000
20	A	47	HIS	0	0.049	0.012	14.818	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	48	GLY	0	-0.003	0.005	14.772	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.787	-0.862	11.569	-0.439	-0.439	0.000	0.000	0.000	0.000
23	A	50	ASN	0	0.039	0.020	13.896	0.047	0.047	0.000	0.000	0.000	0.000
24	A	51	VAL	0	0.048	0.008	14.094	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	52	LEU	0	0.005	-0.004	15.075	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	53	GLN	0	0.066	0.033	12.699	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	54	ASN	0	-0.006	-0.016	10.180	-0.204	-0.204	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.000	0.001	10.817	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	56	GLU	-1	-0.901	-0.946	12.734	-0.583	-0.583	0.000	0.000	0.000	0.000
30	A	57	GLN	0	-0.003	0.001	5.929	0.377	0.377	0.000	0.000	0.000	0.000
31	A	58	LEU	0	0.009	0.009	8.481	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.044	-0.025	10.011	0.035	0.035	0.000	0.000	0.000	0.000
33	A	60	ARG	1	0.812	0.875	9.434	0.951	0.951	0.000	0.000	0.000	0.000
34	A	61	ASP	-1	-0.872	-0.924	5.011	-3.059	-3.051	-0.001	-0.001	-0.006	0.000
35	A	62	GLU	-1	-0.847	-0.872	8.042	-0.421	-0.421	0.000	0.000	0.000	0.000
36	A	63	HIS	0	-0.065	-0.020	10.284	0.229	0.229	0.000	0.000	0.000	0.000
37	A	64	ILE	0	-0.010	0.006	13.668	0.103	0.103	0.000	0.000	0.000	0.000
38	A	65	PRO	0	-0.025	0.003	15.851	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	66	SER	0	0.020	-0.022	19.352	0.007	0.007	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.005	0.007	18.852	0.008	0.008	0.000	0.000	0.000	0.000
41	A	68	SER	0	-0.006	-0.004	20.800	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	69	PHE	0	-0.008	-0.017	19.454	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	70	VAL	0	0.013	0.012	21.765	0.002	0.002	0.000	0.000	0.000	0.000
44	A	71	GLY	0	0.002	-0.005	21.586	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	72	ILE	0	0.015	0.021	22.048	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	73	GLY	0	0.059	0.014	21.615	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	74	PHE	0	0.006	0.034	22.216	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	75	MET	0	-0.033	-0.008	20.167	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	76	SER	0	0.050	0.019	21.977	0.010	0.010	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.914	-0.947	23.029	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.025	0.019	23.284	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	79	THR	0	-0.015	-0.013	24.790	0.012	0.012	0.000	0.000	0.000	0.000
53	A	80	PHE	0	0.004	0.004	25.897	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.030	0.010	28.605	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	82	PHE	0	-0.056	-0.026	30.500	0.001	0.001	0.000	0.000	0.000	0.000
56	A	83	TYR	0	-0.032	-0.016	32.278	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.796	-0.878	34.260	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.048	-0.009	36.170	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	86	GLY	0	-0.008	0.015	38.390	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	87	ARG	1	0.762	0.846	36.404	0.112	0.112	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.895	0.955	34.891	0.120	0.120	0.000	0.000	0.000	0.000
62	A	89	GLN	0	0.022	0.020	32.766	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	90	PHE	0	0.006	0.001	28.455	0.007	0.007	0.000	0.000	0.000	0.000
64	A	91	ASP	-1	-0.849	-0.900	32.275	-0.108	-0.108	0.000	0.000	0.000	0.000
65	A	92	PRO	0	-0.022	-0.014	30.026	0.000	0.000	0.000	0.000	0.000	0.000
66	A	93	LYS	1	0.886	0.952	30.713	0.097	0.097	0.000	0.000	0.000	0.000
67	A	94	THR	0	0.037	0.015	27.305	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	95	TYR	0	-0.013	0.005	28.808	0.009	0.009	0.000	0.000	0.000	0.000
69	A	96	ARG	1	0.865	0.895	26.102	0.101	0.101	0.000	0.000	0.000	0.000
70	A	97	ASN	0	-0.050	-0.024	26.606	0.002	0.002	0.000	0.000	0.000	0.000
71	A	98	VAL	0	-0.003	0.009	27.084	0.008	0.008	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.855	-0.921	26.612	0.029	0.029	0.000	0.000	0.000	0.000
73	A	100	MET	0	-0.062	-0.026	21.711	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	101	ALA	0	0.020	0.006	26.391	0.007	0.007	0.000	0.000	0.000	0.000
75	A	102	ASN	0	0.014	0.008	26.882	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	103	MET	0	-0.021	0.003	19.176	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	104	THR	0	0.000	-0.018	24.934	0.013	0.013	0.000	0.000	0.000	0.000
78	A	105	GLY	0	0.001	-0.010	23.080	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	106	SER	0	-0.002	0.008	22.174	0.009	0.009	0.000	0.000	0.000	0.000
80	A	107	ILE	0	-0.017	-0.010	15.565	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	108	ALA	0	0.004	-0.001	19.515	0.026	0.026	0.000	0.000	0.000	0.000
82	A	109	TRP	0	-0.052	-0.013	13.897	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	110	LYS	1	0.936	0.965	20.524	0.264	0.264	0.000	0.000	0.000	0.000
84	A	111	GLU	-1	-0.875	-0.933	21.321	-0.305	-0.305	0.000	0.000	0.000	0.000
85	A	112	GLY	0	0.005	-0.006	19.731	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.850	0.937	16.590	0.316	0.316	0.000	0.000	0.000	0.000
87	A	114	PRO	0	0.037	0.026	13.534	0.048	0.048	0.000	0.000	0.000	0.000
88	A	115	SER	0	-0.023	-0.007	16.778	0.019	0.019	0.000	0.000	0.000	0.000
89	A	116	ILE	0	0.024	0.019	15.849	0.024	0.024	0.000	0.000	0.000	0.000
90	A	117	HIS	0	-0.032	-0.003	19.838	0.003	0.003	0.000	0.000	0.000	0.000
91	A	118	ALA	0	0.034	0.009	21.624	0.007	0.007	0.000	0.000	0.000	0.000
92	A	119	HIS	0	0.004	0.006	23.769	0.009	0.009	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.022	0.003	25.852	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	121	THR	0	-0.021	0.000	27.296	0.001	0.001	0.000	0.000	0.000	0.000
95	A	122	VAL	0	-0.040	-0.036	27.379	0.002	0.002	0.000	0.000	0.000	0.000
96	A	123	THR	0	0.041	0.023	30.055	0.001	0.001	0.000	0.000	0.000	0.000
97	A	124	ASP	-1	-0.782	-0.878	31.303	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	125	GLY	0	0.005	0.009	33.491	0.006	0.006	0.000	0.000	0.000	0.000
99	A	126	THR	0	-0.074	-0.054	36.006	0.003	0.003	0.000	0.000	0.000	0.000
100	A	127	PHE	0	-0.040	-0.027	35.277	0.002	0.002	0.000	0.000	0.000	0.000
101	A	128	GLN	0	-0.055	-0.021	37.112	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	129	GLY	0	0.005	0.004	34.647	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	130	ALA	0	-0.028	-0.009	33.391	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	131	GLY	0	0.034	0.013	30.749	0.000	0.000	0.000	0.000	0.000	0.000
105	A	132	GLY	0	-0.011	0.002	30.267	0.002	0.002	0.000	0.000	0.000	0.000
106	A	133	HIS	0	0.039	0.013	25.875	0.008	0.008	0.000	0.000	0.000	0.000
107	A	134	LEU	0	-0.001	-0.007	22.774	0.003	0.003	0.000	0.000	0.000	0.000
108	A	135	LEU	0	-0.057	-0.030	24.119	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	136	GLY	0	0.014	0.001	20.763	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.028	-0.013	19.846	0.029	0.029	0.000	0.000	0.000	0.000
111	A	138	THR	0	0.007	0.013	17.798	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	139	VAL	0	0.031	0.020	16.812	0.033	0.033	0.000	0.000	0.000	0.000
113	A	140	GLY	0	0.007	-0.001	19.099	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	141	THR	0	-0.018	-0.021	19.971	0.010	0.010	0.000	0.000	0.000	0.000
115	A	142	GLY	0	0.013	0.003	20.286	0.013	0.013	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.048	-0.018	18.040	0.013	0.013	0.000	0.000	0.000	0.000
117	A	144	CYS	0	0.015	-0.003	17.485	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.966	-0.950	17.074	0.119	0.119	0.000	0.000	0.000	0.000
119	A	146	ILE	0	-0.006	-0.022	15.708	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	147	THR	0	0.009	0.007	17.738	0.018	0.018	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.006	-0.009	15.955	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.031	-0.013	19.110	0.033	0.033	0.000	0.000	0.000	0.000
123	A	150	VAL	0	-0.007	-0.008	16.993	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	151	TYR	0	-0.009	0.007	20.263	0.036	0.036	0.000	0.000	0.000	0.000
125	A	152	PRO	0	0.016	-0.005	21.418	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	153	GLN	0	0.038	0.019	23.024	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	154	ARG	1	0.871	0.934	18.746	0.333	0.333	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.039	-0.009	22.403	0.018	0.018	0.000	0.000	0.000	0.000
129	A	156	ASP	-1	-0.789	-0.895	22.722	-0.315	-0.315	0.000	0.000	0.000	0.000
130	A	157	ARG	1	0.819	0.895	21.724	0.260	0.260	0.000	0.000	0.000	0.000
131	A	158	PHE	0	-0.015	-0.010	26.368	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	159	VAL	0	-0.025	-0.020	29.398	0.003	0.003	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.822	-0.915	32.034	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	161	PRO	0	-0.043	-0.023	35.092	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	GLU	-1	-0.871	-0.930	37.957	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	163	ILE	0	-0.043	-0.024	35.149	0.004	0.004	0.000	0.000	0.000	0.000
137	A	164	GLN	0	-0.116	-0.055	35.836	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.036	0.011	32.625	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	166	ASN	0	-0.047	-0.023	27.771	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	167	VAL	0	0.052	0.035	29.900	0.004	0.004	0.000	0.000	0.000	0.000
141	A	168	LEU	0	-0.054	-0.028	25.057	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	169	GLY	0	0.028	0.023	27.971	0.014	0.014	0.000	0.000	0.000	0.000
143	A	170	LEU	0	-0.006	-0.010	28.313	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	171	PRO	0	-0.001	0.005	29.021	0.005	0.005	0.000	0.000	0.000	0.000

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