FMO DATABASE

FMODB ID: 3Q1KL

Calculation Name: 3RBW-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RBW

Chain ID: C

ChEMBL ID:

UniProt ID: Q08AE8

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1500491.273795
FMO2-HF: Nuclear repulsion	1438374.210375
FMO2-HF: Total energy	-62117.06342
FMO2-MP2: Total energy	-62292.964198

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(C:37:ARG)

Summations of interaction energy for fragment #1(C:37:ARG)

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.
-132.85	-132.575	28.605	-14.512	-14.37	-0.128

Interaction energy analysis for fragmet #1(C:37:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.939

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	C	39	ALA	0	-0.013	-0.012	2.522	3.260	7.597	0.165	-2.350	-2.152	0.004
4	C	40	LEU	0	0.007	0.022	2.815	-20.051	-17.160	1.713	-1.547	-3.057	-0.010
5	C	41	SER	0	-0.068	-0.056	3.851	13.536	13.752	-0.001	-0.028	-0.188	0.000
6	C	42	LEU	0	0.047	0.012	5.947	-1.189	-1.189	0.000	0.000	0.000	0.000
7	C	43	GLU	-1	-0.755	-0.867	8.212	-24.702	-24.702	0.000	0.000	0.000	0.000
8	C	44	GLU	-1	-0.798	-0.842	1.732	-125.997	-135.922	26.552	-9.771	-6.857	-0.119
9	C	45	ILE	0	0.010	0.008	5.982	2.329	2.329	0.000	0.000	0.000	0.000
10	C	46	LEU	0	-0.015	0.003	8.018	1.987	1.987	0.000	0.000	0.000	0.000
11	C	47	ARG	1	0.825	0.896	8.283	30.097	30.097	0.000	0.000	0.000	0.000
12	C	48	LEU	0	-0.059	-0.027	4.484	1.270	1.328	-0.001	-0.001	-0.056	0.000
13	C	49	TYR	0	0.012	-0.017	9.012	2.599	2.599	0.000	0.000	0.000	0.000
14	C	50	ASN	0	-0.042	0.002	11.886	1.549	1.549	0.000	0.000	0.000	0.000
15	C	51	GLN	0	-0.043	-0.025	13.847	2.244	2.244	0.000	0.000	0.000	0.000
16	C	52	PRO	0	0.003	0.016	14.657	-1.467	-1.467	0.000	0.000	0.000	0.000
17	C	53	ILE	0	-0.011	0.011	13.867	-0.025	-0.025	0.000	0.000	0.000	0.000
18	C	54	ASN	0	0.070	0.028	16.412	1.503	1.503	0.000	0.000	0.000	0.000
19	C	55	GLU	-1	-0.740	-0.859	19.439	-12.641	-12.641	0.000	0.000	0.000	0.000
20	C	56	GLU	-1	-0.796	-0.884	21.416	-13.542	-13.542	0.000	0.000	0.000	0.000
21	C	57	GLN	0	0.019	-0.005	15.542	-0.012	-0.012	0.000	0.000	0.000	0.000
22	C	58	ALA	0	0.022	0.014	17.435	-0.796	-0.796	0.000	0.000	0.000	0.000
23	C	59	TRP	0	0.023	0.002	19.026	-0.151	-0.151	0.000	0.000	0.000	0.000
24	C	60	ALA	0	-0.012	-0.002	17.961	0.083	0.083	0.000	0.000	0.000	0.000
25	C	61	VAL	0	0.021	-0.002	14.019	-0.319	-0.319	0.000	0.000	0.000	0.000
26	C	62	CYS	0	0.004	0.015	16.541	0.013	0.013	0.000	0.000	0.000	0.000
27	C	63	TYR	0	0.008	0.009	19.438	0.608	0.608	0.000	0.000	0.000	0.000
28	C	64	GLN	0	-0.009	-0.032	15.714	1.327	1.327	0.000	0.000	0.000	0.000
29	C	65	CYS	0	-0.014	0.011	16.153	-0.259	-0.259	0.000	0.000	0.000	0.000
30	C	66	CYS	0	-0.047	-0.017	17.451	0.590	0.590	0.000	0.000	0.000	0.000
31	C	67	GLY	0	0.016	-0.008	20.693	0.653	0.653	0.000	0.000	0.000	0.000
32	C	68	SER	0	-0.021	-0.039	16.073	0.638	0.638	0.000	0.000	0.000	0.000
33	C	69	LEU	0	-0.018	-0.003	18.674	0.438	0.438	0.000	0.000	0.000	0.000
34	C	70	ARG	1	0.831	0.883	20.587	12.271	12.271	0.000	0.000	0.000	0.000
35	C	71	ALA	0	-0.024	-0.007	20.522	0.584	0.584	0.000	0.000	0.000	0.000
36	C	72	ALA	0	0.020	0.020	19.763	0.094	0.094	0.000	0.000	0.000	0.000
37	C	73	ALA	0	0.040	0.015	21.910	0.434	0.434	0.000	0.000	0.000	0.000
38	C	74	ARG	0	0.057	0.044	25.040	0.630	0.630	0.000	0.000	0.000	0.000
39	C	75	ARG	1	0.833	0.916	20.761	14.483	14.483	0.000	0.000	0.000	0.000
40	C	76	ARG	1	0.912	0.958	25.612	10.164	10.164	0.000	0.000	0.000	0.000
41	C	77	GLN	0	0.047	0.034	19.488	0.529	0.529	0.000	0.000	0.000	0.000
42	C	78	PRO	0	-0.027	-0.006	20.901	0.267	0.267	0.000	0.000	0.000	0.000
43	C	79	ARG	1	0.832	0.903	21.029	11.083	11.083	0.000	0.000	0.000	0.000
44	C	80	HIS	0	0.025	0.011	17.740	-0.072	-0.072	0.000	0.000	0.000	0.000
45	C	81	ARG	1	0.792	0.874	19.719	12.242	12.242	0.000	0.000	0.000	0.000
46	C	82	VAL	0	-0.001	-0.004	15.260	-0.760	-0.760	0.000	0.000	0.000	0.000
47	C	83	ARG	1	0.941	0.966	16.260	15.058	15.058	0.000	0.000	0.000	0.000
48	C	84	SER	0	0.011	-0.019	12.253	0.516	0.516	0.000	0.000	0.000	0.000
49	C	85	ALA	0	0.088	0.038	11.412	-0.391	-0.391	0.000	0.000	0.000	0.000
50	C	86	ALA	0	0.012	0.024	8.347	-2.522	-2.522	0.000	0.000	0.000	0.000
51	C	87	GLN	0	-0.041	-0.030	8.715	-1.983	-1.983	0.000	0.000	0.000	0.000
52	C	88	ILE	0	0.024	0.025	11.083	0.051	0.051	0.000	0.000	0.000	0.000
53	C	89	ARG	1	0.853	0.916	5.951	32.511	32.511	0.000	0.000	0.000	0.000
54	C	90	VAL	0	0.045	0.027	8.115	3.750	3.750	0.000	0.000	0.000	0.000
55	C	91	TRP	0	-0.032	-0.036	6.923	-6.656	-6.656	0.000	0.000	0.000	0.000
56	C	92	ARG	1	0.906	0.929	3.176	40.875	41.409	0.005	-0.199	-0.340	0.000
57	C	93	ASP	-1	-0.841	-0.926	7.940	-21.285	-21.285	0.000	0.000	0.000	0.000
58	C	94	GLY	0	0.049	0.043	10.770	1.939	1.939	0.000	0.000	0.000	0.000
59	C	95	ALA	0	-0.029	0.002	11.950	1.439	1.439	0.000	0.000	0.000	0.000
60	C	96	VAL	0	0.019	-0.002	11.527	-2.157	-2.157	0.000	0.000	0.000	0.000
61	C	97	THR	0	-0.024	0.018	11.219	1.699	1.699	0.000	0.000	0.000	0.000
62	C	98	LEU	0	-0.001	0.001	11.985	-1.694	-1.694	0.000	0.000	0.000	0.000
63	C	99	ALA	0	-0.019	-0.001	10.218	0.857	0.857	0.000	0.000	0.000	0.000
64	C	100	PRO	0	0.019	-0.001	12.348	0.952	0.952	0.000	0.000	0.000	0.000
65	C	101	ALA	0	-0.010	-0.002	13.111	-1.388	-1.388	0.000	0.000	0.000	0.000
66	C	102	ALA	0	0.000	0.010	13.151	0.602	0.602	0.000	0.000	0.000	0.000
67	C	119	GLN	0	-0.004	-0.017	28.045	0.002	0.002	0.000	0.000	0.000	0.000
68	C	120	CYS	0	-0.014	-0.002	25.638	-0.291	-0.291	0.000	0.000	0.000	0.000
69	C	121	MET	0	-0.006	0.003	27.708	0.159	0.159	0.000	0.000	0.000	0.000
70	C	122	GLU	-1	-0.818	-0.909	26.272	-11.919	-11.919	0.000	0.000	0.000	0.000
71	C	123	THR	0	0.067	0.012	26.103	-0.500	-0.500	0.000	0.000	0.000	0.000
72	C	124	GLU	-1	-0.762	-0.861	26.108	-11.189	-11.189	0.000	0.000	0.000	0.000
73	C	125	VAL	0	-0.043	-0.012	20.582	-0.400	-0.400	0.000	0.000	0.000	0.000
74	C	126	ILE	0	-0.006	0.001	21.924	-0.611	-0.611	0.000	0.000	0.000	0.000
75	C	127	GLU	-1	-0.797	-0.893	23.522	-12.918	-12.918	0.000	0.000	0.000	0.000
76	C	128	SER	0	-0.026	0.004	20.374	-0.516	-0.516	0.000	0.000	0.000	0.000
77	C	129	LEU	0	-0.017	-0.028	17.498	-0.712	-0.712	0.000	0.000	0.000	0.000
78	C	130	GLY	0	0.053	0.040	19.806	-0.526	-0.526	0.000	0.000	0.000	0.000
79	C	131	ILE	0	0.035	0.012	20.901	-0.305	-0.305	0.000	0.000	0.000	0.000
80	C	132	ILE	0	-0.087	-0.034	15.090	-0.449	-0.449	0.000	0.000	0.000	0.000
81	C	133	ILE	0	0.001	-0.012	16.744	-0.870	-0.870	0.000	0.000	0.000	0.000
82	C	134	TYR	0	0.038	0.025	18.695	-0.270	-0.270	0.000	0.000	0.000	0.000
83	C	135	LYS	1	0.908	0.942	17.981	15.431	15.431	0.000	0.000	0.000	0.000
84	C	136	ALA	0	-0.052	-0.023	15.278	-0.564	-0.564	0.000	0.000	0.000	0.000
85	C	137	LEU	0	-0.030	-0.014	16.560	-0.423	-0.423	0.000	0.000	0.000	0.000
86	C	138	ASP	-1	-0.786	-0.906	19.752	-12.977	-12.977	0.000	0.000	0.000	0.000
87	C	139	TYR	0	-0.084	-0.041	13.712	-0.317	-0.317	0.000	0.000	0.000	0.000
88	C	140	GLY	0	0.021	0.005	18.099	-0.037	-0.037	0.000	0.000	0.000	0.000
89	C	141	LEU	0	-0.026	0.017	19.780	0.528	0.528	0.000	0.000	0.000	0.000
90	C	142	LYS	1	0.733	0.842	23.203	12.361	12.361	0.000	0.000	0.000	0.000
91	C	143	GLU	-1	-0.896	-0.959	26.001	-10.883	-10.883	0.000	0.000	0.000	0.000
92	C	144	ASN	0	-0.117	-0.058	28.334	0.147	0.147	0.000	0.000	0.000	0.000
93	C	145	GLU	-1	-0.846	-0.905	26.283	-11.321	-11.321	0.000	0.000	0.000	0.000
94	C	146	GLU	-1	-0.891	-0.939	27.199	-10.422	-10.422	0.000	0.000	0.000	0.000
95	C	147	ARG	1	0.778	0.877	19.857	14.614	14.614	0.000	0.000	0.000	0.000
96	C	148	GLU	-1	-0.910	-0.944	26.500	-9.773	-9.773	0.000	0.000	0.000	0.000
97	C	149	LEU	0	-0.047	-0.035	24.289	-0.588	-0.588	0.000	0.000	0.000	0.000
98	C	150	SER	0	-0.034	-0.048	27.805	0.559	0.559	0.000	0.000	0.000	0.000
99	C	151	PRO	0	0.082	0.031	29.948	-0.187	-0.187	0.000	0.000	0.000	0.000
100	C	152	PRO	0	-0.068	-0.025	29.894	0.034	0.034	0.000	0.000	0.000	0.000
101	C	153	LEU	0	-0.010	-0.013	23.311	-0.221	-0.221	0.000	0.000	0.000	0.000
102	C	154	GLU	-1	-0.894	-0.951	27.249	-10.035	-10.035	0.000	0.000	0.000	0.000
103	C	155	GLN	0	-0.030	-0.029	29.370	0.126	0.126	0.000	0.000	0.000	0.000
104	C	156	LEU	0	-0.027	-0.007	24.146	-0.009	-0.009	0.000	0.000	0.000	0.000
105	C	157	ILE	0	0.004	-0.001	23.452	-0.360	-0.360	0.000	0.000	0.000	0.000
106	C	158	ASP	-1	-0.845	-0.917	26.574	-10.353	-10.353	0.000	0.000	0.000	0.000
107	C	159	HIS	0	-0.070	-0.053	29.543	-0.028	-0.028	0.000	0.000	0.000	0.000
108	C	160	MET	0	-0.126	-0.061	22.180	-0.040	-0.040	0.000	0.000	0.000	0.000
109	C	161	ALA	0	0.063	0.043	25.891	-0.434	-0.434	0.000	0.000	0.000	0.000
110	C	162	ASN	0	-0.124	-0.055	28.218	0.539	0.539	0.000	0.000	0.000	0.000
111	C	192	ALA	0	0.020	-0.002	34.819	-0.060	-0.060	0.000	0.000	0.000	0.000
112	C	193	ILE	0	0.017	0.010	28.198	0.087	0.087	0.000	0.000	0.000	0.000
113	C	194	ARG	1	0.897	0.950	31.057	9.033	9.033	0.000	0.000	0.000	0.000
114	C	195	SER	0	-0.053	-0.031	28.804	-0.030	-0.030	0.000	0.000	0.000	0.000
115	C	196	TYR	0	0.073	0.016	23.253	0.027	0.027	0.000	0.000	0.000	0.000
116	C	197	ARG	1	0.854	0.909	25.846	9.799	9.799	0.000	0.000	0.000	0.000
117	C	198	ASP	-1	-0.767	-0.861	28.115	-10.096	-10.096	0.000	0.000	0.000	0.000
118	C	199	VAL	0	0.093	0.045	23.765	0.174	0.174	0.000	0.000	0.000	0.000
119	C	200	MET	0	-0.040	0.010	22.859	0.056	0.056	0.000	0.000	0.000	0.000
120	C	201	LYS	1	0.890	0.922	26.071	9.864	9.864	0.000	0.000	0.000	0.000
121	C	202	LEU	0	0.030	0.028	28.423	0.135	0.135	0.000	0.000	0.000	0.000
122	C	203	CYS	0	0.007	0.000	24.335	-0.126	-0.126	0.000	0.000	0.000	0.000
123	C	204	ALA	0	-0.033	-0.008	26.388	-0.127	-0.127	0.000	0.000	0.000	0.000
124	C	205	ALA	0	0.007	-0.003	27.812	0.114	0.114	0.000	0.000	0.000	0.000
125	C	206	HIS	1	0.818	0.929	24.881	12.792	12.792	0.000	0.000	0.000	0.000
126	C	207	LEU	0	-0.035	0.003	25.550	-0.090	-0.090	0.000	0.000	0.000	0.000
127	C	208	PRO	0	-0.006	-0.013	29.755	0.291	0.291	0.000	0.000	0.000	0.000
128	C	209	THR	0	-0.012	-0.028	30.392	0.471	0.471	0.000	0.000	0.000	0.000
129	C	210	GLU	-1	-0.890	-0.925	29.954	-10.240	-10.240	0.000	0.000	0.000	0.000
130	C	211	SER	0	-0.052	-0.053	29.164	-0.232	-0.232	0.000	0.000	0.000	0.000
131	C	212	ASP	-1	-0.816	-0.878	26.815	-11.025	-11.025	0.000	0.000	0.000	0.000
132	C	213	ALA	0	0.034	0.030	24.857	-0.577	-0.577	0.000	0.000	0.000	0.000
133	C	214	PRO	0	-0.042	-0.019	21.895	-0.673	-0.673	0.000	0.000	0.000	0.000
134	C	215	ASN	0	0.003	-0.004	20.529	-1.049	-1.049	0.000	0.000	0.000	0.000
135	C	216	HIS	0	-0.015	-0.012	20.530	-0.759	-0.759	0.000	0.000	0.000	0.000
136	C	217	TYR	0	0.015	-0.022	19.439	-0.744	-0.744	0.000	0.000	0.000	0.000
137	C	218	GLN	0	-0.019	-0.004	14.994	-0.768	-0.768	0.000	0.000	0.000	0.000
138	C	219	ALA	0	-0.008	-0.002	15.676	-1.332	-1.332	0.000	0.000	0.000	0.000
139	C	220	VAL	0	0.009	0.006	16.495	-0.887	-0.887	0.000	0.000	0.000	0.000
140	C	221	CYS	0	-0.049	-0.008	13.225	-0.991	-0.991	0.000	0.000	0.000	0.000
141	C	222	ARG	1	0.868	0.914	11.812	16.879	16.879	0.000	0.000	0.000	0.000
142	C	223	ALA	0	-0.042	-0.003	12.097	-1.341	-1.341	0.000	0.000	0.000	0.000
143	C	224	LEU	0	0.072	0.038	11.014	-1.217	-1.217	0.000	0.000	0.000	0.000
144	C	225	PHE	0	-0.040	-0.010	4.485	-2.952	-2.720	-0.001	-0.031	-0.199	0.000
145	C	226	ALA	0	0.002	-0.005	8.275	-3.075	-3.075	0.000	0.000	0.000	0.000
146	C	227	GLU	-1	-0.853	-0.944	10.215	-21.555	-21.555	0.000	0.000	0.000	0.000
147	C	228	THR	0	-0.023	-0.004	6.047	0.620	0.620	0.000	0.000	0.000	0.000
148	C	229	MET	0	-0.064	-0.036	2.945	-6.573	-5.566	0.102	-0.274	-0.836	-0.002
149	C	230	GLU	-1	-0.933	-0.952	6.951	-22.939	-22.939	0.000	0.000	0.000	0.000
150	C	231	LEU	0	-0.075	-0.020	8.301	1.748	1.748	0.000	0.000	0.000	0.000
151	C	232	HIS	0	-0.082	-0.039	2.973	-7.229	-6.304	0.071	-0.311	-0.685	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(C:37:ARG)