FMO DATABASE

FMODB ID: 664RZ

Calculation Name: 3HQX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FF51

Base Structure: X-ray

Registration Date: 2023-03-14

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793634.897838
FMO2-HF: Nuclear repulsion	752001.699435
FMO2-HF: Total energy	-41633.198403
FMO2-MP2: Total energy	-41753.782595

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-20.319	-17.254	9.724	-6.285	-6.505	0.01

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	5	GLN	0	-0.087	-0.050	2.002	-8.075	-5.785	6.316	-4.268	-4.338	0.037
4	A	6	PHE	0	-0.016	-0.016	2.120	-11.562	-10.865	3.409	-2.011	-2.095	-0.027
5	A	7	ASP	-1	-0.841	-0.906	4.697	2.157	2.235	-0.001	-0.006	-0.072	0.000
6	A	8	HIS	0	-0.023	-0.021	7.146	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.009	0.021	8.647	0.006	0.006	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.050	-0.018	11.110	0.148	0.148	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.019	-0.004	12.086	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.036	-0.011	14.876	0.089	0.089	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.990	0.983	18.274	0.139	0.139	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.843	0.925	19.886	0.262	0.262	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.073	0.046	19.983	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.034	0.001	20.064	0.064	0.064	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.009	-0.008	21.178	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.001	-0.007	21.985	0.032	0.032	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.043	0.008	23.043	0.003	0.003	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.003	0.005	27.214	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.022	-0.010	25.677	0.015	0.015	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.005	0.011	24.154	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	CYS	0	0.000	0.024	19.840	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.029	-0.001	19.102	0.041	0.041	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.023	0.011	16.234	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	26	HIS	0	-0.042	-0.034	15.008	0.113	0.113	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.006	0.013	14.723	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.009	-0.003	9.732	0.088	0.088	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.008	-0.002	13.210	0.030	0.030	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.053	0.026	7.297	0.011	0.011	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.881	-0.949	12.542	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.852	-0.895	13.554	-0.438	-0.438	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.025	-0.006	16.082	0.034	0.034	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.094	-0.070	13.344	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.859	0.903	14.490	0.361	0.361	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.890	0.953	8.739	1.142	1.142	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.009	-0.007	12.707	0.103	0.103	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.029	0.038	8.866	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.004	-0.029	11.866	0.209	0.209	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.011	0.016	13.574	-0.103	-0.103	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.014	-0.008	16.238	0.059	0.059	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.015	-0.011	18.792	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.010	0.005	21.606	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.015	0.000	23.294	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.915	-0.952	25.928	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.091	-0.060	28.689	0.015	0.015	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.001	0.003	25.974	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.009	0.012	22.402	0.013	0.013	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.014	-0.014	24.299	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.016	-0.010	20.173	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.931	-0.976	23.698	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.011	0.013	21.178	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.080	-0.049	23.145	0.037	0.037	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.019	0.005	19.910	0.024	0.024	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.008	-0.012	19.644	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.871	-0.928	16.821	-0.510	-0.510	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.768	0.856	8.467	1.082	1.082	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.003	0.033	12.514	-0.172	-0.172	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.858	-0.916	5.321	-2.850	-2.850	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.013	0.007	9.826	-0.131	-0.131	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.018	-0.011	5.579	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.025	-0.017	8.472	0.145	0.145	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.075	0.040	11.814	0.019	0.019	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.823	-0.894	14.691	-0.298	-0.298	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.050	-0.001	16.355	0.005	0.005	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.842	0.902	18.850	0.255	0.255	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.008	-0.009	18.392	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.873	0.956	21.833	0.236	0.236	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.011	0.005	19.461	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.017	-0.017	23.370	0.024	0.024	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.956	-0.977	26.226	-0.171	-0.171	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.051	-0.012	25.941	0.021	0.021	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.004	-0.015	28.229	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-1.008	-0.999	28.624	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.097	-0.063	24.421	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.860	-0.928	20.819	-0.264	-0.264	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.048	-0.034	19.439	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.025	-0.009	14.691	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.857	0.895	14.278	0.280	0.280	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.020	0.014	10.238	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.017	-0.001	7.382	0.158	0.158	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.026	-0.003	8.470	0.116	0.116	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.006	-0.011	9.402	-0.207	-0.207	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.011	0.011	11.832	0.106	0.106	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.005	-0.010	15.085	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.038	0.017	17.130	0.033	0.033	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.014	0.016	20.143	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.044	0.017	22.794	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.090	-0.053	24.306	0.012	0.012	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.017	0.026	24.745	0.016	0.016	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.038	0.024	24.481	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.034	0.006	18.519	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.894	0.964	23.305	0.219	0.219	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.000	0.006	17.773	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.789	-0.889	22.231	-0.220	-0.220	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.002	-0.031	19.864	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.852	-0.917	21.813	-0.221	-0.221	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.929	-0.972	19.519	-0.236	-0.236	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.043	-0.012	16.637	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.029	-0.005	14.787	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.854	-0.936	11.503	-0.737	-0.737	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.032	-0.031	10.745	-0.110	-0.110	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.030	0.000	7.070	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.044	-0.019	10.288	0.068	0.068	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.030	-0.014	7.101	0.212	0.212	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.036	0.008	12.353	0.107	0.107	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.882	-0.935	12.740	-0.608	-0.608	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)