FMO DATABASE

FMODB ID: MNLZZ

Calculation Name: 3BOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BOQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LLB8

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1055569.073869
FMO2-HF: Nuclear repulsion	1003493.560009
FMO2-HF: Total energy	-52075.51386
FMO2-MP2: Total energy	-52226.351724

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
49.199	51.403	6.301	-3.754	-4.752	-0.018

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.016 / q_NPA : 1.002

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	9	ASP	-1	-0.799	-0.917	3.644	-44.090	-41.810	-0.003	-1.168	-1.109	0.004
4	A	10	ARG	1	0.955	0.981	6.151	26.411	26.411	0.000	0.000	0.000	0.000
5	A	11	GLN	0	0.058	0.046	2.082	-7.871	-8.674	6.301	-2.445	-3.054	-0.022
6	A	12	GLN	0	0.000	0.027	3.749	7.711	8.372	0.004	-0.139	-0.527	0.000
7	A	13	ASN	0	0.039	0.012	5.056	5.170	5.236	-0.001	-0.002	-0.062	0.000
8	A	14	GLN	0	0.042	0.031	7.578	3.434	3.434	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.006	-0.010	5.688	2.619	2.619	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.890	0.933	7.449	34.801	34.801	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.033	0.031	10.406	1.420	1.420	0.000	0.000	0.000	0.000
12	A	18	TRP	0	0.024	0.003	11.558	1.384	1.384	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.021	0.001	10.703	1.056	1.056	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.029	-0.023	13.943	1.652	1.652	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.011	0.017	16.161	0.912	0.912	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.017	-0.005	15.223	0.869	0.869	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.945	0.976	18.047	14.484	14.484	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.014	0.007	19.870	0.558	0.558	0.000	0.000	0.000	0.000
19	A	25	HIS	0	0.021	0.008	21.658	0.551	0.551	0.000	0.000	0.000	0.000
20	A	26	GLY	0	-0.024	-0.019	22.537	0.515	0.515	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.054	-0.024	24.008	0.352	0.352	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.031	0.029	25.894	0.366	0.366	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.003	-0.013	27.174	0.457	0.457	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.003	-0.004	28.599	0.329	0.329	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.769	-0.887	30.378	-8.742	-8.742	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.005	0.017	31.523	0.270	0.270	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.025	-0.019	32.851	0.356	0.356	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.821	0.903	32.992	8.802	8.802	0.000	0.000	0.000	0.000
29	A	35	GLN	0	0.050	0.002	36.568	0.315	0.315	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.003	0.016	36.861	0.169	0.169	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.079	-0.027	37.344	0.178	0.178	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.938	-0.961	40.486	-6.747	-6.747	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.810	-0.884	41.802	-7.046	-7.046	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.072	-0.059	41.847	0.113	0.113	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.023	0.027	43.666	0.101	0.101	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.086	-0.063	40.239	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.040	0.021	35.833	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.069	0.013	31.055	0.088	0.088	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.029	-0.009	33.516	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.837	0.916	34.701	6.944	6.944	0.000	0.000	0.000	0.000
41	A	47	PHE	0	0.055	0.030	35.870	0.046	0.046	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.718	-0.864	32.606	-8.706	-8.706	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.003	-0.009	35.560	0.036	0.036	0.000	0.000	0.000	0.000
44	A	50	MET	0	-0.031	-0.015	37.503	0.107	0.107	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.023	0.015	36.667	0.121	0.121	0.000	0.000	0.000	0.000
46	A	52	GLN	0	-0.044	-0.015	34.339	0.015	0.015	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.007	-0.015	38.337	0.115	0.115	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.013	0.003	41.607	0.152	0.152	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.855	0.929	36.155	7.908	7.908	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.075	-0.031	40.259	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	57	PRO	0	0.092	0.050	43.613	0.017	0.017	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.860	-0.933	47.152	-5.916	-5.916	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.001	0.008	45.187	0.100	0.100	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.038	-0.014	38.621	-0.109	-0.109	0.000	0.000	0.000	0.000
55	A	61	SER	0	0.020	-0.004	40.898	0.031	0.031	0.000	0.000	0.000	0.000
56	A	62	MET	0	0.007	0.010	39.045	-0.189	-0.189	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.035	0.024	36.142	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.966	0.976	35.332	6.939	6.939	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.019	0.007	36.026	-0.135	-0.135	0.000	0.000	0.000	0.000
60	A	66	SER	0	0.001	-0.017	32.185	-0.131	-0.131	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.022	-0.003	31.261	-0.247	-0.247	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.006	0.015	31.506	-0.167	-0.167	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.060	-0.002	31.401	0.025	0.025	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.814	0.892	28.668	8.859	8.859	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.037	-0.016	27.732	-0.362	-0.362	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.013	0.013	24.633	0.327	0.327	0.000	0.000	0.000	0.000
67	A	73	ASN	0	-0.020	-0.036	27.491	0.355	0.355	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.066	0.043	29.365	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	75	ASN	0	-0.035	-0.023	31.059	0.273	0.273	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.084	0.051	34.859	0.152	0.152	0.000	0.000	0.000	0.000
71	A	77	SER	0	0.030	0.005	36.311	0.124	0.124	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.052	0.027	38.669	0.196	0.196	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.073	-0.014	35.284	0.099	0.099	0.000	0.000	0.000	0.000
74	A	80	VAL	0	0.058	0.024	38.925	0.121	0.121	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.017	-0.009	41.785	0.161	0.161	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.885	0.933	36.356	7.674	7.674	0.000	0.000	0.000	0.000
77	A	83	LEU	0	0.062	0.031	40.232	0.099	0.099	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.055	-0.023	44.178	0.113	0.113	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.871	0.931	46.285	6.422	6.422	0.000	0.000	0.000	0.000
80	A	86	ASP	-1	-0.829	-0.896	44.203	-6.590	-6.590	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.029	0.025	47.840	0.066	0.066	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.006	0.023	45.317	0.041	0.041	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.029	-0.022	43.480	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	90	VAL	0	0.035	0.019	46.964	0.092	0.092	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.948	0.968	47.611	5.693	5.693	0.000	0.000	0.000	0.000
86	A	92	ALA	0	-0.002	0.002	47.875	0.097	0.097	0.000	0.000	0.000	0.000
87	A	101	PHE	0	0.054	0.026	42.926	0.047	0.047	0.000	0.000	0.000	0.000
88	A	102	SER	0	-0.056	-0.042	43.536	-0.168	-0.168	0.000	0.000	0.000	0.000
89	A	103	ALA	0	0.007	0.002	43.380	0.117	0.117	0.000	0.000	0.000	0.000
90	A	104	LYS	1	0.867	0.929	44.882	5.885	5.885	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.012	0.018	43.774	0.022	0.022	0.000	0.000	0.000	0.000
92	A	106	THR	0	0.001	-0.005	46.714	0.077	0.077	0.000	0.000	0.000	0.000
93	A	107	ASP	-1	-0.828	-0.922	49.555	-5.693	-5.693	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.021	0.025	51.233	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.055	0.016	47.002	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.047	-0.030	46.388	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	111	THR	0	-0.038	-0.028	47.871	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	112	THR	0	0.041	-0.001	45.411	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	113	PHE	0	-0.002	-0.005	39.343	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.913	0.980	43.244	5.973	5.973	0.000	0.000	0.000	0.000
101	A	115	GLN	0	0.091	0.046	44.736	-0.114	-0.114	0.000	0.000	0.000	0.000
102	A	116	ALA	0	0.030	0.005	41.661	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	117	SER	0	-0.063	-0.046	40.234	-0.269	-0.269	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.945	-0.968	40.535	-6.619	-6.619	0.000	0.000	0.000	0.000
105	A	119	ALA	0	0.048	0.034	41.745	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	120	HIS	1	0.875	0.930	33.666	8.120	8.120	0.000	0.000	0.000	0.000
107	A	121	ASN	0	-0.016	-0.010	36.738	-0.406	-0.406	0.000	0.000	0.000	0.000
108	A	122	ARG	1	0.839	0.915	37.614	7.208	7.208	0.000	0.000	0.000	0.000
109	A	123	ILE	0	0.022	0.019	35.382	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.037	-0.021	30.662	-0.231	-0.231	0.000	0.000	0.000	0.000
111	A	125	ALA	0	0.015	0.002	33.434	-0.255	-0.255	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.851	-0.915	35.419	-7.992	-7.992	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.054	-0.028	31.239	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	128	LEU	0	-0.011	-0.011	28.481	-0.311	-0.311	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.894	0.949	31.652	8.509	8.509	0.000	0.000	0.000	0.000
116	A	130	ALA	0	-0.046	-0.021	31.553	0.178	0.178	0.000	0.000	0.000	0.000
117	A	131	VAL	0	-0.051	-0.011	27.311	-0.304	-0.304	0.000	0.000	0.000	0.000
118	A	132	SER	0	0.003	-0.024	29.031	0.374	0.374	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.860	-0.957	29.904	-9.227	-9.227	0.000	0.000	0.000	0.000
120	A	134	GLN	0	-0.075	-0.040	26.878	0.240	0.240	0.000	0.000	0.000	0.000
121	A	135	ASP	-1	-0.818	-0.875	25.545	-11.921	-11.921	0.000	0.000	0.000	0.000
122	A	136	MET	0	-0.043	-0.023	25.435	-0.347	-0.347	0.000	0.000	0.000	0.000
123	A	137	VAL	0	-0.020	-0.010	27.205	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	138	GLU	-1	-0.871	-0.926	24.178	-12.311	-12.311	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.004	0.005	22.078	-0.431	-0.431	0.000	0.000	0.000	0.000
126	A	140	SER	0	-0.021	-0.012	22.708	-0.130	-0.130	0.000	0.000	0.000	0.000
127	A	141	ALA	0	-0.035	-0.024	25.123	0.064	0.064	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.019	0.011	19.668	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.024	-0.023	19.121	-0.264	-0.264	0.000	0.000	0.000	0.000
130	A	144	ARG	1	0.922	0.973	21.670	10.602	10.602	0.000	0.000	0.000	0.000
131	A	145	GLY	0	0.090	0.057	22.767	0.118	0.118	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.058	-0.029	16.908	-0.340	-0.340	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.029	-0.032	19.809	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	148	GLU	-1	-0.962	-0.968	22.243	-10.681	-10.681	0.000	0.000	0.000	0.000
135	A	149	SER	0	-0.075	-0.039	19.653	0.060	0.060	0.000	0.000	0.000	0.000
136	A	150	MET	0	-0.113	-0.041	18.486	-0.409	-0.409	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)