FMO DATABASE

FMODB ID: 89JMY

Calculation Name: 4HLL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HLL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1416261.074012
FMO2-HF: Nuclear repulsion	1358463.365429
FMO2-HF: Total energy	-57797.708584
FMO2-MP2: Total energy	-57970.655201

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:13:ASP)

Summations of interaction energy for fragment #1(A:13:ASP)

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.
-4.363	-5.497	19.971	-8.228	-10.608	0.076

Interaction energy analysis for fragmet #1(A:13:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.959

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	15	GLY	0	0.083	0.031	1.760	-25.359	-29.586	13.830	-5.148	-4.454	0.052
4	A	16	LYS	1	0.892	0.939	2.110	-64.525	-62.334	6.117	-2.936	-5.372	0.024
5	A	17	LYS	1	0.989	1.001	3.503	-52.755	-52.018	0.025	-0.139	-0.623	0.000
6	A	18	LEU	0	0.026	0.032	5.781	-4.863	-4.863	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.042	-0.014	5.754	-4.833	-4.833	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.852	-0.918	7.214	25.852	25.852	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.022	0.014	9.736	-2.438	-2.438	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.002	-0.002	11.329	-2.031	-2.031	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.805	0.880	9.916	-25.426	-25.426	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.039	-0.016	13.994	-1.384	-1.384	0.000	0.000	0.000	0.000
13	A	25	GLY	0	0.003	0.010	15.724	-0.969	-0.969	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.043	-0.035	13.597	0.279	0.279	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.853	-0.943	15.510	16.808	16.808	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.930	-0.965	16.735	16.086	16.086	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.889	-0.959	10.563	25.613	25.613	0.000	0.000	0.000	0.000
18	A	30	VAL	0	-0.019	-0.018	11.898	2.311	2.311	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.896	0.963	12.302	-15.133	-15.133	0.000	0.000	0.000	0.000
20	A	32	LEU	0	0.022	0.019	11.849	0.489	0.489	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.053	-0.030	7.209	2.533	2.533	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.034	-0.023	9.054	3.158	3.158	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.880	-0.934	10.897	18.145	18.145	0.000	0.000	0.000	0.000
24	A	36	HIS	0	-0.084	-0.038	8.888	-1.335	-1.335	0.000	0.000	0.000	0.000
25	A	37	GLY	0	-0.015	0.001	9.172	0.991	0.991	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.076	-0.048	5.281	5.927	5.927	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.879	-0.947	4.620	35.210	35.375	-0.001	-0.005	-0.159	0.000
28	A	40	VAL	0	0.033	0.013	6.335	0.535	0.535	0.000	0.000	0.000	0.000
29	A	41	ASN	0	-0.048	-0.021	9.069	-3.405	-3.405	0.000	0.000	0.000	0.000
30	A	42	ALA	0	0.034	0.040	5.211	0.241	0.241	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.829	0.888	6.925	-28.940	-28.940	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.810	-0.895	7.649	26.587	26.587	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.040	-0.029	9.210	-0.686	-0.686	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.028	-0.004	11.704	-0.976	-0.976	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.041	0.025	12.544	-1.313	-1.313	0.000	0.000	0.000	0.000
36	A	48	SER	0	0.005	-0.012	12.382	-1.314	-1.314	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.001	-0.013	10.987	2.163	2.163	0.000	0.000	0.000	0.000
38	A	50	PRO	0	0.041	0.002	9.010	-1.722	-1.722	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.062	0.032	11.851	-1.644	-1.644	0.000	0.000	0.000	0.000
40	A	52	HIS	0	-0.043	0.009	15.026	-0.234	-0.234	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.010	0.008	11.356	-1.288	-1.288	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.042	0.016	15.381	-1.051	-1.051	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.015	-0.004	17.213	-1.042	-1.042	0.000	0.000	0.000	0.000
44	A	56	TYR	0	-0.081	-0.041	18.526	-1.002	-1.002	0.000	0.000	0.000	0.000
45	A	57	TYR	0	-0.040	-0.043	17.210	-0.597	-0.597	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.027	0.035	20.719	-0.402	-0.402	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.048	-0.029	17.322	-1.055	-1.055	0.000	0.000	0.000	0.000
48	A	60	LEU	0	0.007	-0.004	20.101	0.596	0.596	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.811	-0.891	20.601	14.093	14.093	0.000	0.000	0.000	0.000
50	A	62	ILE	0	0.066	0.042	15.093	0.624	0.624	0.000	0.000	0.000	0.000
51	A	63	VAL	0	-0.096	-0.052	16.882	0.814	0.814	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.923	0.942	18.564	-12.581	-12.581	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.007	0.008	15.989	0.142	0.142	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.014	0.001	11.921	0.980	0.980	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.040	-0.025	15.234	0.599	0.599	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.934	-0.941	18.126	14.471	14.471	0.000	0.000	0.000	0.000
57	A	69	HIS	0	-0.076	-0.047	13.434	0.184	0.184	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.021	-0.018	14.360	1.283	1.283	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.073	-0.035	13.836	0.383	0.383	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.856	-0.946	14.643	16.255	16.255	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.026	-0.015	16.708	0.309	0.309	0.000	0.000	0.000	0.000
62	A	74	ASN	0	-0.038	-0.003	19.469	-0.693	-0.693	0.000	0.000	0.000	0.000
63	A	75	ALA	0	0.057	0.054	15.555	-0.255	-0.255	0.000	0.000	0.000	0.000
64	A	76	ARG	1	0.783	0.860	17.586	-14.610	-14.610	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.759	-0.852	16.274	17.204	17.204	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.043	-0.049	17.134	-1.038	-1.038	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.058	-0.022	18.736	-0.912	-0.912	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.003	-0.005	20.904	-0.740	-0.740	0.000	0.000	0.000	0.000
69	A	81	THR	0	-0.058	-0.029	20.433	-0.873	-0.873	0.000	0.000	0.000	0.000
70	A	82	THR	0	0.013	-0.006	19.900	0.902	0.902	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.047	0.002	17.803	-0.528	-0.528	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.049	0.022	20.471	-0.403	-0.403	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.006	0.026	23.597	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	86	TYR	0	-0.031	-0.025	18.794	-0.666	-0.666	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.000	0.007	23.167	-0.371	-0.371	0.000	0.000	0.000	0.000
76	A	88	ALA	0	0.007	-0.005	24.814	-0.462	-0.462	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.908	0.956	22.990	-12.924	-12.924	0.000	0.000	0.000	0.000
78	A	90	LEU	0	-0.042	-0.037	22.990	-0.463	-0.463	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.000	0.011	27.052	-0.112	-0.112	0.000	0.000	0.000	0.000
80	A	92	HIS	0	0.019	0.020	23.785	-0.516	-0.516	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.005	-0.004	27.510	0.234	0.234	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.784	-0.871	27.973	10.167	10.167	0.000	0.000	0.000	0.000
83	A	95	ILE	0	0.005	0.018	21.812	0.197	0.197	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.021	-0.012	25.066	0.248	0.248	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.803	0.877	27.313	-9.879	-9.879	0.000	0.000	0.000	0.000
86	A	98	LEU	0	0.032	0.027	22.804	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	99	LEU	0	0.002	-0.011	20.516	0.250	0.250	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.031	-0.015	24.294	0.046	0.046	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.919	-0.963	27.441	10.727	10.727	0.000	0.000	0.000	0.000
90	A	102	HIS	0	-0.080	-0.032	22.377	0.199	0.199	0.000	0.000	0.000	0.000
91	A	103	GLY	0	0.011	0.007	23.837	0.455	0.455	0.000	0.000	0.000	0.000
92	A	104	ALA	0	-0.044	-0.023	23.999	0.174	0.174	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.852	-0.942	24.907	11.120	11.120	0.000	0.000	0.000	0.000
94	A	106	VAL	0	0.017	0.008	26.926	0.130	0.130	0.000	0.000	0.000	0.000
95	A	107	ASN	0	-0.032	0.001	29.764	-0.199	-0.199	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.041	0.041	25.684	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.867	0.921	27.806	-9.990	-9.990	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.828	-0.915	25.230	11.802	11.802	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.017	0.005	25.430	-0.430	-0.430	0.000	0.000	0.000	0.000
100	A	112	MET	0	-0.057	-0.023	27.214	-0.460	-0.460	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.021	0.010	29.774	-0.429	-0.429	0.000	0.000	0.000	0.000
102	A	114	TRP	0	-0.067	-0.049	29.148	-0.214	-0.214	0.000	0.000	0.000	0.000
103	A	115	THR	0	0.046	0.007	29.281	0.410	0.410	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.010	-0.017	27.348	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.049	0.025	29.656	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.014	0.039	32.560	0.074	0.074	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.040	-0.015	27.180	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	120	ALA	0	-0.006	0.009	31.341	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	121	ALA	0	0.042	0.006	32.904	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.844	0.933	31.794	-9.606	-9.606	0.000	0.000	0.000	0.000
111	A	123	LYS	1	0.843	0.924	30.529	-9.725	-9.725	0.000	0.000	0.000	0.000
112	A	124	GLY	0	0.045	0.036	34.107	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	125	HIS	0	-0.037	-0.001	30.600	-0.362	-0.362	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.056	0.014	35.192	0.125	0.125	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.845	-0.924	36.093	8.128	8.128	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.006	0.017	29.818	0.054	0.054	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.038	0.020	33.703	0.106	0.106	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.886	0.935	36.076	-7.685	-7.685	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.029	-0.010	31.372	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.035	0.004	29.934	0.062	0.062	0.000	0.000	0.000	0.000
121	A	133	LEU	0	0.018	0.014	33.795	0.000	0.000	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.899	0.947	36.608	-8.255	-8.255	0.000	0.000	0.000	0.000
123	A	135	HIS	0	-0.073	-0.025	32.180	0.015	0.015	0.000	0.000	0.000	0.000
124	A	136	GLY	0	0.019	0.007	33.835	0.236	0.236	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.037	-0.018	34.090	0.044	0.044	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.873	-0.959	35.116	8.159	8.159	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.004	-0.010	37.249	0.103	0.103	0.000	0.000	0.000	0.000
128	A	140	ASN	0	-0.069	-0.038	39.734	-0.242	-0.242	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.031	0.004	35.657	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	142	ASN	0	-0.021	-0.019	37.807	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.792	-0.899	34.061	9.006	9.006	0.000	0.000	0.000	0.000
132	A	144	HIS	0	-0.027	-0.030	31.149	-0.456	-0.456	0.000	0.000	0.000	0.000
133	A	145	PHE	0	-0.109	-0.044	33.345	-0.144	-0.144	0.000	0.000	0.000	0.000
134	A	146	GLY	0	-0.048	-0.019	38.134	-0.248	-0.248	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.843	0.909	38.327	-7.715	-7.715	0.000	0.000	0.000	0.000
136	A	148	THR	0	0.047	0.013	38.267	0.287	0.287	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.012	-0.029	36.997	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	PHE	0	0.038	0.027	38.637	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.772	-0.848	41.637	7.302	7.302	0.000	0.000	0.000	0.000
140	A	152	ILE	0	-0.017	-0.005	36.051	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.079	-0.053	40.278	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	154	ILE	0	0.005	-0.007	42.084	-0.153	-0.153	0.000	0.000	0.000	0.000
143	A	155	ASP	-1	-0.904	-0.925	41.668	7.355	7.355	0.000	0.000	0.000	0.000
144	A	156	ASN	0	-0.086	-0.047	38.136	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	157	GLY	0	-0.007	0.013	42.508	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	158	ASN	0	-0.025	-0.004	40.177	-0.153	-0.153	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.873	-0.947	43.880	6.460	6.460	0.000	0.000	0.000	0.000
148	A	160	ASP	-1	-0.906	-0.949	43.802	6.993	6.993	0.000	0.000	0.000	0.000
149	A	161	LEU	0	-0.069	-0.039	38.162	0.076	0.076	0.000	0.000	0.000	0.000
150	A	162	ALA	0	0.025	0.008	42.813	0.040	0.040	0.000	0.000	0.000	0.000
151	A	163	GLU	-1	-0.917	-0.945	45.142	6.356	6.356	0.000	0.000	0.000	0.000
152	A	164	ILE	0	-0.127	-0.055	41.370	0.014	0.014	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.096	-0.045	39.755	0.062	0.062	0.000	0.000	0.000	0.000
154	A	166	GLN	0	-0.060	-0.026	43.892	-0.046	-0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASP)