FMO DATABASE

FMODB ID: K3YG3

Calculation Name: 4HPQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HPQ

Chain ID: B

ChEMBL ID:

UniProt ID: C5DF24

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	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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-931373.562473
FMO2-HF: Nuclear repulsion	882081.0774
FMO2-HF: Total energy	-49292.485073
FMO2-MP2: Total energy	-49435.442338

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(B:11:GLU)

Summations of interaction energy for fragment #1(B:11:GLU)

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.
175.3	179.644	1.42	-2.199	-3.564	0.004

Interaction energy analysis for fragmet #1(B:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.935 / q_NPA : -0.977

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	B	13	PHE	0	0.047	0.017	3.195	-1.821	0.751	0.096	-1.263	-1.404	0.000
4	B	14	THR	0	-0.113	-0.048	5.710	-2.201	-2.201	0.000	0.000	0.000	0.000
5	B	15	VAL	0	0.085	0.026	9.140	-0.021	-0.021	0.000	0.000	0.000	0.000
6	B	16	THR	0	-0.010	0.000	12.111	-0.908	-0.908	0.000	0.000	0.000	0.000
7	B	17	VAL	0	0.003	0.000	15.370	-0.037	-0.037	0.000	0.000	0.000	0.000
8	B	18	VAL	0	-0.006	-0.016	18.523	-0.412	-0.412	0.000	0.000	0.000	0.000
9	B	19	ASP	-1	-0.757	-0.854	21.547	10.177	10.177	0.000	0.000	0.000	0.000
10	B	20	ARG	1	0.803	0.864	21.876	-12.315	-12.315	0.000	0.000	0.000	0.000
11	B	21	ASN	0	-0.002	-0.004	26.891	-0.588	-0.588	0.000	0.000	0.000	0.000
12	B	22	VAL	0	-0.037	-0.005	30.169	0.056	0.056	0.000	0.000	0.000	0.000
13	B	23	LYS	1	0.859	0.905	31.407	-9.262	-9.262	0.000	0.000	0.000	0.000
14	B	24	HIS	0	0.045	0.037	31.190	-0.278	-0.278	0.000	0.000	0.000	0.000
15	B	25	GLN	0	-0.035	-0.017	32.592	-0.152	-0.152	0.000	0.000	0.000	0.000
16	B	40	VAL	0	-0.019	-0.030	28.196	-0.109	-0.109	0.000	0.000	0.000	0.000
17	B	41	GLN	0	-0.033	-0.015	27.356	0.423	0.423	0.000	0.000	0.000	0.000
18	B	42	GLY	0	0.045	0.021	25.937	-0.296	-0.296	0.000	0.000	0.000	0.000
19	B	43	VAL	0	-0.032	0.001	20.697	0.184	0.184	0.000	0.000	0.000	0.000
20	B	44	MET	0	-0.029	-0.009	20.265	-0.426	-0.426	0.000	0.000	0.000	0.000
21	B	45	PHE	0	0.039	0.009	15.723	0.311	0.311	0.000	0.000	0.000	0.000
22	B	46	ALA	0	0.029	0.033	14.214	-0.470	-0.470	0.000	0.000	0.000	0.000
23	B	47	THR	0	-0.017	-0.013	13.793	0.850	0.850	0.000	0.000	0.000	0.000
24	B	48	ASN	0	-0.035	-0.017	13.760	1.042	1.042	0.000	0.000	0.000	0.000
25	B	49	VAL	0	0.010	0.001	9.558	-0.705	-0.705	0.000	0.000	0.000	0.000
26	B	50	LYS	1	0.804	0.897	10.754	-15.783	-15.783	0.000	0.000	0.000	0.000
27	B	51	TYR	0	0.008	0.002	5.758	0.766	0.766	0.000	0.000	0.000	0.000
28	B	52	ILE	0	0.001	0.002	9.415	-0.955	-0.955	0.000	0.000	0.000	0.000
29	B	53	PHE	0	-0.032	-0.013	6.573	2.013	2.013	0.000	0.000	0.000	0.000
30	B	54	GLU	-1	-0.922	-0.967	11.536	18.136	18.136	0.000	0.000	0.000	0.000
31	B	55	ASP	-1	-0.972	-0.980	13.926	18.399	18.399	0.000	0.000	0.000	0.000
32	B	56	ASP	-1	-0.857	-0.916	14.604	15.953	15.953	0.000	0.000	0.000	0.000
33	B	57	GLN	0	-0.059	-0.041	16.599	-0.250	-0.250	0.000	0.000	0.000	0.000
34	B	58	GLU	-1	-0.921	-0.956	18.559	13.172	13.172	0.000	0.000	0.000	0.000
35	B	59	LEU	0	0.040	-0.004	17.341	0.846	0.846	0.000	0.000	0.000	0.000
36	B	60	LEU	0	-0.051	-0.003	20.432	-0.139	-0.139	0.000	0.000	0.000	0.000
37	B	61	PRO	0	-0.027	-0.009	23.965	-0.081	-0.081	0.000	0.000	0.000	0.000
38	B	62	GLU	-1	-0.953	-0.983	27.267	9.736	9.736	0.000	0.000	0.000	0.000
39	B	63	GLN	0	-0.109	-0.060	24.053	-0.300	-0.300	0.000	0.000	0.000	0.000
40	B	64	GLU	-1	-0.926	-0.953	26.408	9.597	9.597	0.000	0.000	0.000	0.000
41	B	65	ASP	-1	-0.867	-0.941	21.839	13.057	13.057	0.000	0.000	0.000	0.000
42	B	66	PRO	0	-0.041	-0.011	24.606	-0.316	-0.316	0.000	0.000	0.000	0.000
43	B	67	ALA	0	-0.060	-0.050	26.709	0.187	0.187	0.000	0.000	0.000	0.000
44	B	68	ILE	0	0.054	0.040	22.280	-0.069	-0.069	0.000	0.000	0.000	0.000
45	B	69	GLU	-1	-1.001	-0.990	24.524	10.167	10.167	0.000	0.000	0.000	0.000
46	B	70	ASN	0	-0.083	-0.047	22.250	-0.285	-0.285	0.000	0.000	0.000	0.000
47	B	71	VAL	0	0.053	0.036	18.980	0.304	0.304	0.000	0.000	0.000	0.000
48	B	72	VAL	0	-0.044	-0.027	14.965	-0.362	-0.362	0.000	0.000	0.000	0.000
49	B	73	ILE	0	0.024	0.023	15.462	0.589	0.589	0.000	0.000	0.000	0.000
50	B	74	ILE	0	-0.006	-0.018	9.697	-0.163	-0.163	0.000	0.000	0.000	0.000
51	B	75	GLU	-1	-0.864	-0.906	11.873	17.199	17.199	0.000	0.000	0.000	0.000
52	B	76	ALA	0	-0.046	-0.036	7.879	0.680	0.680	0.000	0.000	0.000	0.000
53	B	77	ASP	-1	-0.773	-0.878	9.798	26.574	26.574	0.000	0.000	0.000	0.000
54	B	78	GLU	-1	-0.896	-0.956	8.346	26.243	26.243	0.000	0.000	0.000	0.000
55	B	79	SER	0	-0.137	-0.066	7.266	3.991	3.991	0.000	0.000	0.000	0.000
56	B	80	LEU	0	-0.015	-0.014	2.422	-0.108	1.277	1.311	-0.845	-1.851	0.004
57	B	81	ARG	1	0.898	0.940	6.085	-29.550	-29.550	0.000	0.000	0.000	0.000
58	B	82	VAL	0	-0.018	-0.001	7.599	-1.658	-1.658	0.000	0.000	0.000	0.000
59	B	83	THR	0	0.005	-0.005	9.957	-1.017	-1.017	0.000	0.000	0.000	0.000
60	B	84	GLN	0	-0.064	-0.037	13.200	-1.918	-1.918	0.000	0.000	0.000	0.000
61	B	85	VAL	0	-0.013	0.000	12.956	1.106	1.106	0.000	0.000	0.000	0.000
62	B	86	GLU	-1	-0.908	-0.945	15.592	12.229	12.229	0.000	0.000	0.000	0.000
63	B	87	MET	0	-0.030	-0.013	18.153	0.206	0.206	0.000	0.000	0.000	0.000
64	B	88	ILE	0	-0.004	0.014	20.718	-0.672	-0.672	0.000	0.000	0.000	0.000
65	B	89	SER	0	0.059	0.008	23.532	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	90	ASP	-1	-0.891	-0.926	25.919	9.498	9.498	0.000	0.000	0.000	0.000
67	B	91	GLN	0	-0.102	-0.054	27.930	-0.749	-0.749	0.000	0.000	0.000	0.000
68	B	92	PHE	0	0.005	-0.009	24.257	-0.200	-0.200	0.000	0.000	0.000	0.000
69	B	93	LYS	1	0.891	0.938	25.528	-10.279	-10.279	0.000	0.000	0.000	0.000
70	B	94	GLN	0	0.032	-0.001	19.167	0.103	0.103	0.000	0.000	0.000	0.000
71	B	95	VAL	0	-0.051	-0.030	23.008	-0.373	-0.373	0.000	0.000	0.000	0.000
72	B	96	GLY	0	-0.011	-0.004	21.437	-0.099	-0.099	0.000	0.000	0.000	0.000
73	B	97	TYR	0	-0.017	-0.018	13.446	-0.263	-0.263	0.000	0.000	0.000	0.000
74	B	98	GLU	-1	-0.868	-0.915	15.623	15.043	15.043	0.000	0.000	0.000	0.000
75	B	99	VAL	0	0.042	0.013	9.609	0.328	0.328	0.000	0.000	0.000	0.000
76	B	100	ARG	1	0.733	0.854	10.425	-18.720	-18.720	0.000	0.000	0.000	0.000
77	B	101	ASP	-1	-0.876	-0.949	8.475	30.234	30.234	0.000	0.000	0.000	0.000
78	B	102	GLY	0	-0.043	-0.027	5.686	-1.084	-1.084	0.000	0.000	0.000	0.000
79	B	103	ASN	0	-0.022	-0.003	3.313	-2.187	-1.800	0.013	-0.091	-0.309	0.000
80	B	104	GLU	-1	-0.843	-0.895	5.869	19.999	19.999	0.000	0.000	0.000	0.000
81	B	105	VAL	0	-0.013	-0.014	8.960	-0.402	-0.402	0.000	0.000	0.000	0.000
82	B	106	CYS	0	-0.072	-0.026	11.491	-0.689	-0.689	0.000	0.000	0.000	0.000
83	B	107	ILE	0	0.024	0.023	14.957	-0.398	-0.398	0.000	0.000	0.000	0.000
84	B	108	ASP	-1	-0.827	-0.875	17.760	12.421	12.421	0.000	0.000	0.000	0.000
85	B	109	ALA	0	0.050	0.015	21.417	-0.265	-0.265	0.000	0.000	0.000	0.000
86	B	110	MET	0	-0.029	0.009	23.440	-0.349	-0.349	0.000	0.000	0.000	0.000
87	B	111	SER	0	-0.011	-0.044	27.234	-0.121	-0.121	0.000	0.000	0.000	0.000
88	B	112	ARG	1	0.907	0.934	29.546	-9.279	-9.279	0.000	0.000	0.000	0.000
89	B	113	PHE	0	-0.069	-0.024	32.635	-0.277	-0.277	0.000	0.000	0.000	0.000
90	B	114	GLU	-1	-0.826	-0.884	34.352	8.203	8.203	0.000	0.000	0.000	0.000
91	B	115	THR	0	-0.025	-0.022	37.290	-0.139	-0.139	0.000	0.000	0.000	0.000
92	B	116	PRO	0	-0.013	0.013	38.831	-0.158	-0.158	0.000	0.000	0.000	0.000
93	B	117	ARG	1	0.975	0.961	41.570	-6.304	-6.304	0.000	0.000	0.000	0.000
94	B	118	GLN	0	0.045	0.018	40.823	-0.193	-0.193	0.000	0.000	0.000	0.000
95	B	119	LEU	0	0.017	0.037	40.522	-0.038	-0.038	0.000	0.000	0.000	0.000
96	B	120	GLY	0	0.019	0.004	43.792	-0.117	-0.117	0.000	0.000	0.000	0.000
97	B	121	ASN	0	-0.069	-0.041	46.154	-0.225	-0.225	0.000	0.000	0.000	0.000
98	B	122	LEU	0	-0.014	-0.010	41.733	0.061	0.061	0.000	0.000	0.000	0.000
99	B	123	PRO	0	0.050	0.016	44.814	-0.088	-0.088	0.000	0.000	0.000	0.000
100	B	124	LEU	0	0.048	0.021	45.657	0.133	0.133	0.000	0.000	0.000	0.000
101	B	125	GLU	-1	-0.918	-0.953	44.366	6.682	6.682	0.000	0.000	0.000	0.000
102	B	126	LYS	1	0.899	0.950	36.684	-7.775	-7.775	0.000	0.000	0.000	0.000
103	B	127	LEU	0	0.006	0.002	41.366	0.172	0.172	0.000	0.000	0.000	0.000
104	B	128	VAL	0	0.014	0.001	42.322	0.115	0.115	0.000	0.000	0.000	0.000
105	B	129	GLN	0	0.013	0.014	37.741	-0.097	-0.097	0.000	0.000	0.000	0.000
106	B	130	LEU	0	-0.017	-0.018	36.685	0.199	0.199	0.000	0.000	0.000	0.000
107	B	131	TYR	0	-0.012	0.004	38.040	0.087	0.087	0.000	0.000	0.000	0.000
108	B	132	LYS	1	0.876	0.933	39.096	-7.058	-7.058	0.000	0.000	0.000	0.000
109	B	133	LEU	0	0.067	0.047	31.799	0.061	0.061	0.000	0.000	0.000	0.000
110	B	134	GLN	0	0.014	0.003	34.568	0.353	0.353	0.000	0.000	0.000	0.000
111	B	135	ASN	0	-0.011	-0.016	36.000	0.060	0.060	0.000	0.000	0.000	0.000
112	B	136	ASP	-1	-0.885	-0.938	33.650	8.300	8.300	0.000	0.000	0.000	0.000
113	B	137	GLN	0	-0.027	-0.017	30.123	0.088	0.088	0.000	0.000	0.000	0.000
114	B	138	LEU	0	0.008	0.012	32.031	0.152	0.152	0.000	0.000	0.000	0.000
115	B	139	HIS	0	-0.074	-0.029	34.255	-0.021	-0.021	0.000	0.000	0.000	0.000
116	B	140	SER	0	-0.026	-0.036	29.041	0.150	0.150	0.000	0.000	0.000	0.000
117	B	141	LEU	0	0.026	0.009	28.862	0.209	0.209	0.000	0.000	0.000	0.000
118	B	142	PHE	0	-0.046	-0.007	30.903	0.056	0.056	0.000	0.000	0.000	0.000
119	B	143	ASN	0	-0.011	-0.025	30.379	-0.243	-0.243	0.000	0.000	0.000	0.000
120	B	144	THR	0	-0.054	-0.026	26.788	0.193	0.193	0.000	0.000	0.000	0.000
121	B	145	LEU	0	-0.059	-0.008	29.008	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:GLU)