FMO DATABASE

FMODB ID: NNKZQ

Calculation Name: 5HLJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HLJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q80BF2

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	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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674511.270897
FMO2-HF: Nuclear repulsion	1609583.186359
FMO2-HF: Total energy	-64928.084538
FMO2-MP2: Total energy	-65121.654503

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:40:ASP)

Summations of interaction energy for fragment #1(A:40: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.
-178.541	-182.03	31.021	-15.454	-12.079	0.09

Interaction energy analysis for fragmet #1(A:40:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.857 / q_NPA : -0.929

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	42	TYR	0	0.004	-0.007	3.872	-3.540	-2.378	-0.011	-0.536	-0.616	0.002
4	A	43	PRO	0	-0.002	0.018	6.751	-2.210	-2.210	0.000	0.000	0.000	0.000
5	A	44	VAL	0	-0.005	-0.023	9.848	-0.775	-0.775	0.000	0.000	0.000	0.000
6	A	45	GLU	-1	-0.775	-0.835	13.033	17.574	17.574	0.000	0.000	0.000	0.000
7	A	46	SER	0	-0.030	-0.015	14.397	0.358	0.358	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.778	-0.884	12.636	21.188	21.188	0.000	0.000	0.000	0.000
9	A	48	ILE	0	-0.004	-0.005	15.965	-0.344	-0.344	0.000	0.000	0.000	0.000
10	A	49	ILE	0	-0.002	0.014	12.578	0.268	0.268	0.000	0.000	0.000	0.000
11	A	50	ASN	0	-0.004	0.002	16.294	-1.260	-1.260	0.000	0.000	0.000	0.000
12	A	51	LEU	0	0.006	0.000	16.118	0.499	0.499	0.000	0.000	0.000	0.000
13	A	52	THR	0	0.032	0.020	20.123	-0.339	-0.339	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.034	-0.016	22.734	0.368	0.368	0.000	0.000	0.000	0.000
15	A	54	ASN	0	0.007	0.012	25.082	-0.622	-0.622	0.000	0.000	0.000	0.000
16	A	55	GLY	0	0.045	0.024	28.185	0.228	0.228	0.000	0.000	0.000	0.000
17	A	56	VAL	0	-0.055	-0.041	29.247	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	57	ALA	0	0.059	0.034	32.102	0.006	0.006	0.000	0.000	0.000	0.000
19	A	58	ARG	1	0.966	0.981	35.642	-7.599	-7.599	0.000	0.000	0.000	0.000
20	A	59	GLY	0	0.060	0.024	33.072	0.178	0.178	0.000	0.000	0.000	0.000
21	A	60	ASN	0	-0.030	-0.011	32.764	0.142	0.142	0.000	0.000	0.000	0.000
22	A	61	HIS	0	0.004	0.003	27.490	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	62	PHE	0	0.018	-0.001	26.119	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	63	ASN	0	0.000	-0.013	24.638	0.592	0.592	0.000	0.000	0.000	0.000
25	A	64	PHE	0	0.007	-0.008	18.867	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	65	VAL	0	-0.016	0.006	22.199	-0.355	-0.355	0.000	0.000	0.000	0.000
27	A	66	ASN	0	-0.041	-0.020	19.111	0.200	0.200	0.000	0.000	0.000	0.000
28	A	67	GLY	0	0.021	0.001	17.408	-0.477	-0.477	0.000	0.000	0.000	0.000
29	A	68	THR	0	-0.086	-0.038	12.470	0.931	0.931	0.000	0.000	0.000	0.000
30	A	69	LEU	0	0.045	0.027	12.530	-0.801	-0.801	0.000	0.000	0.000	0.000
31	A	70	GLN	0	-0.023	0.005	7.863	0.722	0.722	0.000	0.000	0.000	0.000
32	A	71	THR	0	-0.048	-0.028	9.100	-1.140	-1.140	0.000	0.000	0.000	0.000
33	A	72	ARG	1	0.815	0.867	10.327	-17.830	-17.830	0.000	0.000	0.000	0.000
34	A	73	ASN	0	-0.030	-0.029	10.029	2.718	2.718	0.000	0.000	0.000	0.000
35	A	74	TYR	0	-0.008	-0.045	7.649	3.063	3.063	0.000	0.000	0.000	0.000
36	A	75	GLY	0	0.050	0.036	4.966	0.863	0.863	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.829	0.918	5.635	-26.760	-26.760	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.047	0.027	7.371	0.862	0.862	0.000	0.000	0.000	0.000
39	A	78	TYR	0	0.014	-0.017	9.956	-1.128	-1.128	0.000	0.000	0.000	0.000
40	A	79	VAL	0	-0.008	0.004	11.825	0.096	0.096	0.000	0.000	0.000	0.000
41	A	80	ALA	0	0.031	0.006	15.408	-0.481	-0.481	0.000	0.000	0.000	0.000
42	A	81	GLY	0	0.030	0.015	17.009	-0.385	-0.385	0.000	0.000	0.000	0.000
43	A	82	GLN	0	0.046	0.044	20.668	0.388	0.388	0.000	0.000	0.000	0.000
44	A	83	GLY	0	0.019	0.006	23.017	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	84	THR	0	-0.087	-0.047	17.221	0.070	0.070	0.000	0.000	0.000	0.000
46	A	85	SER	0	0.068	0.029	19.889	0.398	0.398	0.000	0.000	0.000	0.000
47	A	86	ASP	-1	-0.725	-0.849	17.560	14.873	14.873	0.000	0.000	0.000	0.000
48	A	87	SER	0	0.017	-0.003	16.255	0.694	0.694	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.834	-0.914	16.781	15.011	15.011	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.017	-0.006	13.713	0.726	0.726	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.004	-0.009	11.348	0.997	0.997	0.000	0.000	0.000	0.000
52	A	91	LYS	1	0.820	0.915	10.914	-14.040	-14.040	0.000	0.000	0.000	0.000
53	A	92	LYS	1	0.823	0.927	11.911	-15.874	-15.874	0.000	0.000	0.000	0.000
54	A	93	LYS	1	0.959	0.971	8.954	-18.193	-18.193	0.000	0.000	0.000	0.000
55	A	94	GLY	0	0.016	-0.007	6.765	-1.031	-1.031	0.000	0.000	0.000	0.000
56	A	95	ASP	-1	-0.774	-0.864	1.879	39.136	35.633	9.193	-3.207	-2.483	-0.044
57	A	96	ILE	0	-0.013	-0.008	4.442	0.212	0.270	-0.001	-0.007	-0.050	0.000
58	A	97	ILE	0	-0.062	-0.013	8.088	-1.211	-1.211	0.000	0.000	0.000	0.000
59	A	98	LEU	0	-0.002	0.001	11.150	-0.444	-0.444	0.000	0.000	0.000	0.000
60	A	99	THR	0	-0.020	-0.017	14.753	-0.238	-0.238	0.000	0.000	0.000	0.000
61	A	100	SER	0	0.053	0.023	18.279	0.223	0.223	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.057	-0.019	21.719	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	102	LEU	0	-0.008	-0.010	24.387	-0.138	-0.138	0.000	0.000	0.000	0.000
64	A	103	GLY	0	0.027	0.020	28.065	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	104	ASP	-1	-0.880	-0.951	31.332	8.245	8.245	0.000	0.000	0.000	0.000
66	A	105	GLY	0	0.001	-0.006	31.672	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.871	-0.920	26.297	10.823	10.823	0.000	0.000	0.000	0.000
68	A	107	HIS	1	0.775	0.861	28.364	-9.246	-9.246	0.000	0.000	0.000	0.000
69	A	108	THR	0	-0.078	-0.067	26.865	0.016	0.016	0.000	0.000	0.000	0.000
70	A	109	LEU	0	-0.018	-0.008	29.911	-0.154	-0.154	0.000	0.000	0.000	0.000
71	A	110	ASN	0	-0.064	-0.027	32.749	0.064	0.064	0.000	0.000	0.000	0.000
72	A	111	VAL	0	-0.018	-0.007	33.290	-0.160	-0.160	0.000	0.000	0.000	0.000
73	A	112	ASN	0	0.004	-0.024	36.328	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	113	LYS	1	0.847	0.911	35.769	-8.056	-8.056	0.000	0.000	0.000	0.000
75	A	114	ALA	0	-0.074	-0.018	39.569	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	115	GLU	-1	-0.891	-0.926	41.075	6.749	6.749	0.000	0.000	0.000	0.000
77	A	116	SER	0	-0.057	-0.046	36.827	0.135	0.135	0.000	0.000	0.000	0.000
78	A	117	LYS	1	0.860	0.928	36.987	-6.633	-6.633	0.000	0.000	0.000	0.000
79	A	118	GLU	-1	-0.827	-0.885	35.592	7.921	7.921	0.000	0.000	0.000	0.000
80	A	119	LEU	0	-0.006	0.002	30.759	0.012	0.012	0.000	0.000	0.000	0.000
81	A	120	GLU	-1	-0.728	-0.834	27.437	9.993	9.993	0.000	0.000	0.000	0.000
82	A	121	LEU	0	-0.044	0.004	21.192	0.039	0.039	0.000	0.000	0.000	0.000
83	A	122	TYR	0	-0.008	-0.002	23.897	0.237	0.237	0.000	0.000	0.000	0.000
84	A	123	ALA	0	0.012	-0.001	18.855	0.024	0.024	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.790	0.872	17.763	-13.972	-13.972	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.023	-0.015	13.009	0.349	0.349	0.000	0.000	0.000	0.000
87	A	126	TYR	0	-0.022	-0.014	8.211	-0.784	-0.784	0.000	0.000	0.000	0.000
88	A	127	ASN	0	-0.019	0.003	8.097	3.256	3.256	0.000	0.000	0.000	0.000
89	A	128	ASN	0	0.008	-0.001	3.623	-6.327	-5.899	0.005	-0.189	-0.244	0.001
90	A	129	THR	0	0.014	0.005	3.883	8.601	9.290	0.046	-0.254	-0.481	0.001
91	A	130	LYS	1	0.774	0.869	1.754	-143.611	-145.934	21.789	-11.261	-8.205	0.130
92	A	131	ARG	1	0.826	0.906	5.720	-28.600	-28.600	0.000	0.000	0.000	0.000
93	A	132	ASP	-1	-0.802	-0.867	9.379	20.756	20.756	0.000	0.000	0.000	0.000
94	A	133	ILE	0	-0.002	0.007	8.817	0.463	0.463	0.000	0.000	0.000	0.000
95	A	134	THR	0	-0.019	-0.021	13.229	-1.122	-1.122	0.000	0.000	0.000	0.000
96	A	135	VAL	0	0.009	0.007	16.267	0.425	0.425	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.742	-0.844	18.263	14.225	14.225	0.000	0.000	0.000	0.000
98	A	137	SER	0	-0.027	-0.029	21.068	-0.687	-0.687	0.000	0.000	0.000	0.000
99	A	138	VAL	0	-0.001	0.005	20.997	0.643	0.643	0.000	0.000	0.000	0.000
100	A	139	SER	0	0.015	0.009	23.392	-0.373	-0.373	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.008	-0.003	25.098	0.381	0.381	0.000	0.000	0.000	0.000
102	A	141	SER	0	0.001	0.007	27.667	-0.268	-0.268	0.000	0.000	0.000	0.000
103	A	142	PRO	0	-0.004	0.011	29.356	0.221	0.221	0.000	0.000	0.000	0.000
104	A	143	GLY	0	-0.004	-0.002	30.649	0.165	0.165	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.043	-0.030	31.202	-0.243	-0.243	0.000	0.000	0.000	0.000
106	A	145	ASN	0	0.041	0.020	33.507	0.171	0.171	0.000	0.000	0.000	0.000
107	A	146	ALA	0	0.009	-0.014	36.212	0.062	0.062	0.000	0.000	0.000	0.000
108	A	147	THR	0	0.003	0.001	37.761	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	148	GLY	0	-0.029	-0.009	35.867	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.870	0.916	36.898	-7.206	-7.206	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.863	-0.896	38.789	6.987	6.987	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.009	-0.012	34.953	0.203	0.203	0.000	0.000	0.000	0.000
113	A	152	SER	0	0.011	0.005	35.265	-0.286	-0.286	0.000	0.000	0.000	0.000
114	A	153	ALA	0	0.012	-0.007	36.567	0.158	0.158	0.000	0.000	0.000	0.000
115	A	154	ASN	0	-0.024	-0.013	37.382	-0.203	-0.203	0.000	0.000	0.000	0.000
116	A	155	LYS	1	0.842	0.897	36.911	-6.893	-6.893	0.000	0.000	0.000	0.000
117	A	156	PHE	0	0.003	-0.005	31.413	0.039	0.039	0.000	0.000	0.000	0.000
118	A	157	VAL	0	-0.022	0.002	34.906	0.033	0.033	0.000	0.000	0.000	0.000
119	A	158	LEU	0	-0.020	-0.013	28.092	0.096	0.096	0.000	0.000	0.000	0.000
120	A	159	TYR	0	0.001	0.005	28.282	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	160	PHE	0	0.017	-0.014	21.289	0.250	0.250	0.000	0.000	0.000	0.000
122	A	161	LYS	1	0.936	0.976	24.916	-11.884	-11.884	0.000	0.000	0.000	0.000
123	A	162	PRO	0	0.031	0.033	22.584	0.413	0.413	0.000	0.000	0.000	0.000
124	A	163	THR	0	-0.035	-0.018	19.220	-0.409	-0.409	0.000	0.000	0.000	0.000
125	A	164	VAL	0	-0.027	-0.005	16.390	0.536	0.536	0.000	0.000	0.000	0.000
126	A	165	LEU	0	-0.001	0.005	13.115	-0.339	-0.339	0.000	0.000	0.000	0.000
127	A	166	LYS	1	0.862	0.919	12.935	-15.960	-15.960	0.000	0.000	0.000	0.000
128	A	167	LYS	1	0.963	0.979	8.816	-24.513	-24.513	0.000	0.000	0.000	0.000
129	A	168	ASN	0	-0.047	-0.023	8.478	0.115	0.115	0.000	0.000	0.000	0.000
130	A	169	ARG	1	0.950	0.981	10.634	-18.226	-18.226	0.000	0.000	0.000	0.000
131	A	170	ILE	0	-0.002	0.015	12.971	0.871	0.871	0.000	0.000	0.000	0.000
132	A	171	ASN	0	-0.051	-0.029	13.476	-1.570	-1.570	0.000	0.000	0.000	0.000
133	A	172	THR	0	0.043	0.019	16.964	0.186	0.186	0.000	0.000	0.000	0.000
134	A	173	LEU	0	-0.040	-0.008	17.217	0.128	0.128	0.000	0.000	0.000	0.000
135	A	174	VAL	0	0.017	0.006	20.271	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	175	PHE	0	-0.033	-0.018	23.525	0.251	0.251	0.000	0.000	0.000	0.000
137	A	176	GLY	0	0.015	0.016	25.989	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	177	ALA	0	-0.023	-0.018	29.633	0.113	0.113	0.000	0.000	0.000	0.000
139	A	178	THR	0	0.003	0.006	32.185	0.044	0.044	0.000	0.000	0.000	0.000
140	A	179	PHE	0	-0.037	-0.028	32.243	0.092	0.092	0.000	0.000	0.000	0.000
141	A	180	ASP	-1	-0.790	-0.860	37.684	7.079	7.079	0.000	0.000	0.000	0.000
142	A	181	GLU	-1	-0.867	-0.933	40.367	6.497	6.497	0.000	0.000	0.000	0.000
143	A	182	ASP	-1	-0.812	-0.900	39.343	7.294	7.294	0.000	0.000	0.000	0.000
144	A	183	ILE	0	-0.019	0.011	33.527	0.047	0.047	0.000	0.000	0.000	0.000
145	A	184	ASP	-1	-0.759	-0.856	36.969	7.327	7.327	0.000	0.000	0.000	0.000
146	A	185	ASP	-1	-0.886	-0.953	35.801	8.206	8.206	0.000	0.000	0.000	0.000
147	A	186	THR	0	-0.102	-0.058	37.124	0.062	0.062	0.000	0.000	0.000	0.000
148	A	187	ASN	0	-0.041	-0.049	36.555	0.206	0.206	0.000	0.000	0.000	0.000
149	A	188	ARG	1	0.827	0.915	31.071	-8.593	-8.593	0.000	0.000	0.000	0.000
150	A	189	HIS	0	-0.040	-0.020	27.611	0.425	0.425	0.000	0.000	0.000	0.000
151	A	190	TYR	0	0.056	0.028	28.297	-0.167	-0.167	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.028	-0.006	24.835	0.373	0.373	0.000	0.000	0.000	0.000
153	A	192	LEU	0	0.008	0.000	21.113	-0.230	-0.230	0.000	0.000	0.000	0.000
154	A	193	SER	0	0.000	-0.004	20.933	0.356	0.356	0.000	0.000	0.000	0.000
155	A	194	MET	0	-0.022	-0.023	16.370	-0.409	-0.409	0.000	0.000	0.000	0.000
156	A	195	ARG	1	0.829	0.908	17.883	-13.718	-13.718	0.000	0.000	0.000	0.000
157	A	196	PHE	0	-0.008	-0.015	11.657	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	197	SER	0	-0.011	-0.037	15.776	0.135	0.135	0.000	0.000	0.000	0.000
159	A	198	PRO	0	0.041	0.031	12.745	0.365	0.365	0.000	0.000	0.000	0.000
160	A	199	GLY	0	0.054	0.020	13.932	0.255	0.255	0.000	0.000	0.000	0.000
161	A	200	ASN	0	-0.116	-0.067	16.084	-0.411	-0.411	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.852	-0.909	18.369	14.772	14.772	0.000	0.000	0.000	0.000
163	A	202	LEU	0	-0.016	-0.016	21.676	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	203	PHE	0	0.000	-0.006	24.532	-0.183	-0.183	0.000	0.000	0.000	0.000
165	A	204	LYS	1	0.918	0.967	28.325	-9.797	-9.797	0.000	0.000	0.000	0.000
166	A	205	VAL	0	0.022	0.017	30.068	-0.196	-0.196	0.000	0.000	0.000	0.000
167	A	206	GLY	0	0.007	0.005	33.611	0.106	0.106	0.000	0.000	0.000	0.000
168	A	207	GLU	-1	-0.814	-0.901	36.355	7.909	7.909	0.000	0.000	0.000	0.000
169	A	208	LYS	1	0.835	0.915	39.169	-7.973	-7.973	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ASP)