FMO DATABASE

FMODB ID: 3QVGL

Calculation Name: 4HZ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HZ9

Chain ID: B

ChEMBL ID:

UniProt ID: C6BHF2

Base Structure: X-ray

Registration Date: 2023-06-19

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1082815.728745
FMO2-HF: Nuclear repulsion	1033953.202639
FMO2-HF: Total energy	-48862.526106
FMO2-MP2: Total energy	-49008.534947

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:29:GLN)

Summations of interaction energy for fragment #1(B:29: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.
-12.452	-8.642	8.535	-5.044	-7.301	-0.03

Interaction energy analysis for fragmet #1(B:29:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.015

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

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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	31	SER	0	-0.007	-0.009	1.999	-10.541	-8.053	6.327	-3.896	-4.918	-0.026
4	B	32	PRO	0	0.028	0.017	3.744	0.803	1.047	0.000	0.032	-0.276	0.000
5	B	33	GLU	-1	-0.705	-0.840	3.768	-8.621	-8.053	0.001	-0.238	-0.332	-0.001
6	B	34	ALA	0	-0.016	0.001	2.288	0.667	1.019	2.207	-0.908	-1.651	-0.003
7	B	35	ALA	0	-0.013	0.009	4.385	1.980	2.138	0.000	-0.034	-0.124	0.000
8	B	36	ALA	0	0.030	0.016	6.798	0.593	0.593	0.000	0.000	0.000	0.000
9	B	37	ILE	0	0.030	0.012	5.906	0.385	0.385	0.000	0.000	0.000	0.000
10	B	38	SER	0	-0.057	-0.029	5.823	0.704	0.704	0.000	0.000	0.000	0.000
11	B	39	PHE	0	-0.012	-0.004	8.508	0.200	0.200	0.000	0.000	0.000	0.000
12	B	40	TYR	0	0.022	-0.027	11.592	0.080	0.080	0.000	0.000	0.000	0.000
13	B	41	THR	0	-0.019	-0.019	10.877	0.116	0.116	0.000	0.000	0.000	0.000
14	B	42	TRP	0	-0.015	-0.005	12.601	0.054	0.054	0.000	0.000	0.000	0.000
15	B	43	PHE	0	-0.002	-0.008	14.415	0.027	0.027	0.000	0.000	0.000	0.000
16	B	44	ILE	0	0.030	0.009	16.744	0.033	0.033	0.000	0.000	0.000	0.000
17	B	45	GLN	0	-0.078	-0.035	15.590	0.045	0.045	0.000	0.000	0.000	0.000
18	B	46	HIS	0	-0.098	-0.050	17.337	0.063	0.063	0.000	0.000	0.000	0.000
19	B	47	ASP	-1	-0.827	-0.897	20.823	-0.209	-0.209	0.000	0.000	0.000	0.000
20	B	48	SER	0	0.001	0.008	22.965	0.014	0.014	0.000	0.000	0.000	0.000
21	B	49	ASP	-1	-0.879	-0.940	26.401	-0.074	-0.074	0.000	0.000	0.000	0.000
22	B	50	GLN	0	-0.149	-0.082	27.920	0.011	0.011	0.000	0.000	0.000	0.000
23	B	51	THR	0	-0.088	-0.058	23.700	0.002	0.002	0.000	0.000	0.000	0.000
24	B	52	TYR	0	0.038	-0.003	23.960	-0.013	-0.013	0.000	0.000	0.000	0.000
25	B	53	PRO	0	0.041	0.026	19.110	0.009	0.009	0.000	0.000	0.000	0.000
26	B	54	LEU	0	-0.035	-0.012	21.102	0.001	0.001	0.000	0.000	0.000	0.000
27	B	55	SER	0	-0.015	-0.023	23.063	0.002	0.002	0.000	0.000	0.000	0.000
28	B	56	GLU	-1	-0.849	-0.884	20.831	-0.024	-0.024	0.000	0.000	0.000	0.000
29	B	57	PRO	0	-0.027	-0.021	22.052	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	58	ASP	-1	-0.808	-0.890	16.341	0.090	0.090	0.000	0.000	0.000	0.000
31	B	59	ILE	0	0.021	0.020	16.716	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	60	GLU	-1	-0.750	-0.861	16.916	-0.232	-0.232	0.000	0.000	0.000	0.000
33	B	61	ARG	1	0.754	0.859	13.182	-0.172	-0.172	0.000	0.000	0.000	0.000
34	B	62	TYR	0	-0.006	0.000	10.727	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	63	VAL	0	-0.013	0.004	13.435	-0.163	-0.163	0.000	0.000	0.000	0.000
36	B	64	ALA	0	-0.012	-0.006	16.595	0.058	0.058	0.000	0.000	0.000	0.000
37	B	65	THR	0	0.041	-0.005	19.054	0.005	0.005	0.000	0.000	0.000	0.000
38	B	66	ASP	-1	-0.924	-0.950	21.998	-0.247	-0.247	0.000	0.000	0.000	0.000
39	B	67	THR	0	-0.045	-0.034	20.966	0.022	0.022	0.000	0.000	0.000	0.000
40	B	68	VAL	0	0.001	0.005	20.357	0.007	0.007	0.000	0.000	0.000	0.000
41	B	69	GLY	0	0.009	0.005	23.019	0.021	0.021	0.000	0.000	0.000	0.000
42	B	70	ARG	1	0.784	0.861	26.226	0.255	0.255	0.000	0.000	0.000	0.000
43	B	71	LEU	0	0.019	0.015	22.566	0.012	0.012	0.000	0.000	0.000	0.000
44	B	72	ARG	1	0.832	0.907	23.053	0.168	0.168	0.000	0.000	0.000	0.000
45	B	73	ASN	0	-0.009	-0.001	28.070	0.024	0.024	0.000	0.000	0.000	0.000
46	B	74	ASP	-1	-0.819	-0.879	29.326	-0.223	-0.223	0.000	0.000	0.000	0.000
47	B	75	TYR	0	0.030	-0.010	24.899	0.001	0.001	0.000	0.000	0.000	0.000
48	B	76	ALA	0	-0.031	0.002	30.778	0.011	0.011	0.000	0.000	0.000	0.000
49	B	77	HIS	0	-0.112	-0.052	33.458	0.019	0.019	0.000	0.000	0.000	0.000
50	B	78	ALA	0	-0.052	-0.030	34.622	0.006	0.006	0.000	0.000	0.000	0.000
51	B	79	GLY	0	0.009	0.015	32.613	0.003	0.003	0.000	0.000	0.000	0.000
52	B	80	PRO	0	0.002	-0.001	27.890	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	81	PRO	0	0.014	-0.002	27.423	0.005	0.005	0.000	0.000	0.000	0.000
54	B	82	ASN	0	-0.016	-0.009	27.716	0.008	0.008	0.000	0.000	0.000	0.000
55	B	83	GLY	0	-0.010	0.016	30.775	0.007	0.007	0.000	0.000	0.000	0.000
56	B	84	VAL	0	-0.039	-0.015	26.630	0.010	0.010	0.000	0.000	0.000	0.000
57	B	85	ASP	-1	-0.681	-0.811	22.624	-0.328	-0.328	0.000	0.000	0.000	0.000
58	B	86	TYR	0	0.011	-0.003	20.988	-0.041	-0.041	0.000	0.000	0.000	0.000
59	B	87	PHE	0	0.000	-0.021	18.466	-0.052	-0.052	0.000	0.000	0.000	0.000
60	B	88	LEU	0	0.016	0.023	18.472	-0.080	-0.080	0.000	0.000	0.000	0.000
61	B	89	LYS	1	0.755	0.872	21.053	0.456	0.456	0.000	0.000	0.000	0.000
62	B	90	VAL	0	0.009	0.013	23.919	0.016	0.016	0.000	0.000	0.000	0.000
63	B	91	GLN	0	-0.014	-0.028	26.387	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	92	ASP	-1	-0.918	-0.952	28.404	-0.130	-0.130	0.000	0.000	0.000	0.000
65	B	93	TYR	0	-0.060	-0.060	21.376	-0.027	-0.027	0.000	0.000	0.000	0.000
66	B	94	ASP	-1	-0.811	-0.898	25.490	-0.091	-0.091	0.000	0.000	0.000	0.000
67	B	95	SER	0	0.037	0.019	22.364	-0.015	-0.015	0.000	0.000	0.000	0.000
68	B	96	ARG	1	0.937	0.961	21.119	0.022	0.022	0.000	0.000	0.000	0.000
69	B	97	ASP	-1	-0.799	-0.877	20.868	-0.190	-0.190	0.000	0.000	0.000	0.000
70	B	98	TRP	0	0.030	-0.008	19.557	-0.035	-0.035	0.000	0.000	0.000	0.000
71	B	99	LEU	0	-0.039	-0.005	15.413	-0.051	-0.051	0.000	0.000	0.000	0.000
72	B	100	ALA	0	-0.071	-0.033	15.823	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	101	HIS	0	-0.099	-0.042	16.607	0.044	0.044	0.000	0.000	0.000	0.000
74	B	102	ILE	0	0.047	0.039	12.178	-0.071	-0.071	0.000	0.000	0.000	0.000
75	B	103	GLN	0	-0.035	-0.012	12.124	0.057	0.057	0.000	0.000	0.000	0.000
76	B	104	VAL	0	-0.001	-0.001	7.149	-0.108	-0.108	0.000	0.000	0.000	0.000
77	B	105	GLN	0	-0.025	-0.012	9.767	0.167	0.167	0.000	0.000	0.000	0.000
78	B	106	ARG	1	0.921	0.949	6.294	1.423	1.423	0.000	0.000	0.000	0.000
79	B	107	ALA	0	-0.004	-0.006	7.392	0.521	0.521	0.000	0.000	0.000	0.000
80	B	108	LEU	0	-0.035	-0.011	9.332	0.135	0.135	0.000	0.000	0.000	0.000
81	B	109	MET	0	-0.032	-0.009	10.735	-0.181	-0.181	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.016	0.015	13.394	0.164	0.164	0.000	0.000	0.000	0.000
83	B	111	GLY	0	-0.014	-0.006	16.815	0.075	0.075	0.000	0.000	0.000	0.000
84	B	112	ASP	-1	-0.837	-0.925	15.049	-0.807	-0.807	0.000	0.000	0.000	0.000
85	B	113	VAL	0	-0.016	-0.011	14.322	-0.096	-0.096	0.000	0.000	0.000	0.000
86	B	114	ALA	0	0.004	0.002	9.827	-0.047	-0.047	0.000	0.000	0.000	0.000
87	B	115	VAL	0	0.002	-0.003	11.896	0.095	0.095	0.000	0.000	0.000	0.000
88	B	116	VAL	0	0.009	0.001	8.422	-0.155	-0.155	0.000	0.000	0.000	0.000
89	B	117	PRO	0	-0.007	0.004	11.075	0.185	0.185	0.000	0.000	0.000	0.000
90	B	118	VAL	0	-0.044	-0.025	11.333	-0.271	-0.271	0.000	0.000	0.000	0.000
91	B	119	SER	0	-0.007	-0.013	13.665	0.088	0.088	0.000	0.000	0.000	0.000
92	B	120	PHE	0	-0.004	-0.009	15.315	-0.052	-0.052	0.000	0.000	0.000	0.000
93	B	121	GLY	0	0.044	0.027	18.365	0.032	0.032	0.000	0.000	0.000	0.000
94	B	122	SER	0	-0.100	-0.087	20.361	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	123	GLN	0	-0.102	-0.073	22.299	0.019	0.019	0.000	0.000	0.000	0.000
96	B	124	ASP	-1	-0.918	-0.949	24.657	-0.209	-0.209	0.000	0.000	0.000	0.000
97	B	125	PRO	0	-0.033	0.004	19.805	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	126	VAL	0	0.017	0.020	21.311	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	127	HIS	0	0.021	0.017	18.450	-0.111	-0.111	0.000	0.000	0.000	0.000
100	B	128	VAL	0	-0.003	0.001	16.058	0.053	0.053	0.000	0.000	0.000	0.000
101	B	129	LEU	0	-0.030	-0.014	15.636	-0.120	-0.120	0.000	0.000	0.000	0.000
102	B	130	VAL	0	0.050	0.026	12.585	0.095	0.095	0.000	0.000	0.000	0.000
103	B	131	PHE	0	-0.008	-0.006	13.452	-0.192	-0.192	0.000	0.000	0.000	0.000
104	B	132	LEU	0	0.003	-0.006	10.100	0.071	0.071	0.000	0.000	0.000	0.000
105	B	133	LYS	1	0.861	0.928	13.655	0.603	0.603	0.000	0.000	0.000	0.000
106	B	134	ARG	1	0.837	0.914	10.035	0.953	0.953	0.000	0.000	0.000	0.000
107	B	135	VAL	0	0.028	0.015	13.561	0.093	0.093	0.000	0.000	0.000	0.000
108	B	136	ASP	-1	-0.827	-0.897	14.148	-0.153	-0.153	0.000	0.000	0.000	0.000
109	B	137	ALA	0	-0.057	-0.026	10.682	-0.115	-0.115	0.000	0.000	0.000	0.000
110	B	138	THR	0	-0.051	-0.031	9.699	0.000	0.000	0.000	0.000	0.000	0.000
111	B	139	TRP	0	-0.003	-0.020	6.783	-0.086	-0.086	0.000	0.000	0.000	0.000
112	B	140	LYS	1	0.847	0.934	10.930	0.401	0.401	0.000	0.000	0.000	0.000
113	B	141	ILE	0	0.044	0.013	13.044	-0.088	-0.088	0.000	0.000	0.000	0.000
114	B	142	ILE	0	-0.028	-0.019	15.354	0.122	0.122	0.000	0.000	0.000	0.000
115	B	143	LYS	1	0.786	0.880	17.770	0.628	0.628	0.000	0.000	0.000	0.000
116	B	144	ILE	0	0.010	0.013	16.839	-0.107	-0.107	0.000	0.000	0.000	0.000
117	B	145	ASP	-1	-0.822	-0.861	19.005	-0.471	-0.471	0.000	0.000	0.000	0.000
118	B	146	ASP	-1	-0.829	-0.927	19.943	-0.436	-0.436	0.000	0.000	0.000	0.000
119	B	147	THR	0	-0.048	-0.033	20.803	-0.019	-0.019	0.000	0.000	0.000	0.000
120	B	148	TRP	0	-0.050	-0.012	23.538	0.032	0.032	0.000	0.000	0.000	0.000
121	B	149	GLU	-1	-0.948	-0.965	27.301	-0.241	-0.241	0.000	0.000	0.000	0.000
122	B	150	TYR	0	-0.019	-0.023	30.034	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	151	ARG	1	0.909	0.958	29.713	0.264	0.264	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:GLN)