FMO DATABASE

FMODB ID: VQZ81

Calculation Name: 3RAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RAZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K1R4

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	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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1214709.995348
FMO2-HF: Nuclear repulsion	1161372.849313
FMO2-HF: Total energy	-53337.146035
FMO2-MP2: Total energy	-53490.398161

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:24:GLU)

Summations of interaction energy for fragment #1(A:24:GLU)

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.
-245.474	-240.38	20.425	-11.704	-13.814	0.129

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.854 / 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	26	ALA	0	0.028	0.027	3.802	-1.003	0.789	-0.026	-0.837	-0.929	0.002
4	A	27	GLY	0	0.050	0.026	6.746	-0.595	-0.595	0.000	0.000	0.000	0.000
5	A	28	TRP	0	-0.032	-0.023	10.263	0.316	0.316	0.000	0.000	0.000	0.000
6	A	29	LYS	1	0.932	0.982	11.948	-14.534	-14.534	0.000	0.000	0.000	0.000
7	A	30	ASP	-1	-0.787	-0.897	12.154	19.575	19.575	0.000	0.000	0.000	0.000
8	A	31	ASN	0	-0.015	0.008	7.405	0.728	0.728	0.000	0.000	0.000	0.000
9	A	32	THR	0	-0.013	-0.016	8.817	1.208	1.208	0.000	0.000	0.000	0.000
10	A	33	PRO	0	0.005	0.011	6.354	1.270	1.270	0.000	0.000	0.000	0.000
11	A	34	GLN	0	0.000	0.002	5.868	-3.780	-3.780	0.000	0.000	0.000	0.000
12	A	35	SER	0	0.031	0.004	5.086	4.110	4.102	-0.001	-0.010	0.020	0.000
13	A	36	LEU	0	0.056	0.038	6.379	-3.224	-3.224	0.000	0.000	0.000	0.000
14	A	37	GLN	0	0.035	0.023	7.459	-0.853	-0.853	0.000	0.000	0.000	0.000
15	A	38	SER	0	-0.072	-0.051	10.044	-2.075	-2.075	0.000	0.000	0.000	0.000
16	A	39	LEU	0	-0.052	-0.028	11.231	-1.003	-1.003	0.000	0.000	0.000	0.000
17	A	40	LYS	1	0.851	0.924	13.721	-16.662	-16.662	0.000	0.000	0.000	0.000
18	A	41	ALA	0	-0.026	0.021	17.093	-0.635	-0.635	0.000	0.000	0.000	0.000
19	A	42	PRO	0	-0.020	-0.010	18.288	0.502	0.502	0.000	0.000	0.000	0.000
20	A	43	VAL	0	-0.018	-0.003	19.345	0.269	0.269	0.000	0.000	0.000	0.000
21	A	44	ARG	1	0.867	0.921	11.658	-20.463	-20.463	0.000	0.000	0.000	0.000
22	A	45	ILE	0	0.007	0.000	16.234	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	46	VAL	0	-0.006	0.000	10.364	0.449	0.449	0.000	0.000	0.000	0.000
24	A	47	ASN	0	-0.010	-0.016	13.530	-0.289	-0.289	0.000	0.000	0.000	0.000
25	A	48	LEU	0	-0.013	0.002	9.388	1.154	1.154	0.000	0.000	0.000	0.000
26	A	49	TRP	0	-0.008	-0.025	12.589	-1.846	-1.846	0.000	0.000	0.000	0.000
27	A	50	ALA	0	0.034	0.013	13.172	1.728	1.728	0.000	0.000	0.000	0.000
28	A	51	THR	0	-0.037	-0.044	15.395	-1.398	-1.398	0.000	0.000	0.000	0.000
29	A	52	TRP	0	0.056	0.034	14.939	-1.367	-1.367	0.000	0.000	0.000	0.000
30	A	53	CYS	0	-0.004	0.031	18.173	-0.489	-0.489	0.000	0.000	0.000	0.000
31	A	54	GLY	0	0.047	0.018	20.337	-0.178	-0.178	0.000	0.000	0.000	0.000
32	A	55	PRO	0	0.036	0.001	22.328	-0.254	-0.254	0.000	0.000	0.000	0.000
33	A	57	ARG	1	0.874	0.926	20.437	-13.539	-13.539	0.000	0.000	0.000	0.000
34	A	58	LYS	1	0.861	0.945	22.506	-11.035	-11.035	0.000	0.000	0.000	0.000
35	A	59	GLU	-1	-0.833	-0.930	21.392	13.460	13.460	0.000	0.000	0.000	0.000
36	A	60	MET	0	0.003	0.017	17.655	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	61	PRO	0	0.031	0.005	22.247	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	62	ALA	0	0.014	0.018	25.618	-0.301	-0.301	0.000	0.000	0.000	0.000
39	A	63	MET	0	-0.002	0.000	17.866	-0.116	-0.116	0.000	0.000	0.000	0.000
40	A	64	SER	0	-0.027	-0.016	22.931	-0.188	-0.188	0.000	0.000	0.000	0.000
41	A	65	LYS	1	0.876	0.911	23.811	-9.668	-9.668	0.000	0.000	0.000	0.000
42	A	66	TRP	0	0.045	0.007	21.706	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	67	TYR	0	0.016	0.005	19.510	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	68	LYS	1	0.893	0.954	23.875	-10.765	-10.765	0.000	0.000	0.000	0.000
45	A	69	ALA	0	-0.037	-0.005	26.286	-0.294	-0.294	0.000	0.000	0.000	0.000
46	A	70	GLN	0	-0.032	0.003	24.142	-0.306	-0.306	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.944	0.962	26.615	-9.343	-9.343	0.000	0.000	0.000	0.000
48	A	72	LYS	1	1.016	0.989	24.120	-10.912	-10.912	0.000	0.000	0.000	0.000
49	A	73	GLY	0	0.020	0.022	22.895	0.359	0.359	0.000	0.000	0.000	0.000
50	A	74	SER	0	-0.058	-0.029	22.889	0.242	0.242	0.000	0.000	0.000	0.000
51	A	75	VAL	0	0.012	-0.009	19.631	0.063	0.063	0.000	0.000	0.000	0.000
52	A	76	ASP	-1	-0.810	-0.893	15.400	15.271	15.271	0.000	0.000	0.000	0.000
53	A	77	MET	0	-0.033	-0.019	16.200	0.091	0.091	0.000	0.000	0.000	0.000
54	A	78	VAL	0	-0.008	0.000	10.501	0.049	0.049	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.039	0.020	13.589	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	80	ILE	0	-0.046	-0.034	7.058	0.279	0.279	0.000	0.000	0.000	0.000
57	A	81	ALA	0	0.003	0.003	10.390	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.006	-0.017	8.482	2.869	2.869	0.000	0.000	0.000	0.000
59	A	83	ASP	-1	-0.726	-0.832	10.056	17.789	17.789	0.000	0.000	0.000	0.000
60	A	84	THR	0	0.006	-0.011	10.813	1.405	1.405	0.000	0.000	0.000	0.000
61	A	85	SER	0	-0.009	-0.037	12.665	-1.178	-1.178	0.000	0.000	0.000	0.000
62	A	86	ASP	-1	-0.889	-0.940	13.919	14.236	14.236	0.000	0.000	0.000	0.000
63	A	87	ASN	0	0.017	-0.006	16.110	-1.520	-1.520	0.000	0.000	0.000	0.000
64	A	88	ILE	0	-0.050	-0.026	12.062	-0.615	-0.615	0.000	0.000	0.000	0.000
65	A	89	GLY	0	0.032	0.014	16.628	-0.722	-0.722	0.000	0.000	0.000	0.000
66	A	90	ASN	0	-0.028	-0.025	19.034	-1.425	-1.425	0.000	0.000	0.000	0.000
67	A	91	PHE	0	0.008	0.009	19.087	-0.626	-0.626	0.000	0.000	0.000	0.000
68	A	92	LEU	0	0.008	-0.006	16.984	-0.499	-0.499	0.000	0.000	0.000	0.000
69	A	93	LYS	1	0.876	0.950	21.443	-12.352	-12.352	0.000	0.000	0.000	0.000
70	A	94	GLN	0	-0.026	-0.009	24.472	-0.430	-0.430	0.000	0.000	0.000	0.000
71	A	95	THR	0	-0.064	-0.037	23.298	-0.402	-0.402	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.025	0.033	22.346	0.678	0.678	0.000	0.000	0.000	0.000
73	A	97	VAL	0	-0.013	-0.010	19.047	-0.358	-0.358	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.065	-0.028	21.585	0.196	0.196	0.000	0.000	0.000	0.000
75	A	99	TYR	0	0.021	0.009	16.409	-0.467	-0.467	0.000	0.000	0.000	0.000
76	A	100	PRO	0	0.023	0.008	13.845	0.096	0.096	0.000	0.000	0.000	0.000
77	A	101	ILE	0	0.019	0.022	13.537	0.410	0.410	0.000	0.000	0.000	0.000
78	A	102	TRP	0	-0.005	-0.014	7.565	0.554	0.554	0.000	0.000	0.000	0.000
79	A	103	ARG	1	0.906	0.963	7.834	-30.685	-30.685	0.000	0.000	0.000	0.000
80	A	104	TYR	0	-0.066	-0.031	1.709	-32.848	-34.971	16.562	-7.785	-6.654	0.097
81	A	105	THR	0	-0.028	-0.031	2.801	-6.832	-4.712	0.731	-1.030	-1.821	-0.008
82	A	106	GLY	0	0.025	0.022	2.603	-3.492	0.331	3.077	-3.708	-3.192	0.031
83	A	107	ALA	0	0.023	0.011	3.327	-14.826	-16.200	0.074	1.935	-0.635	0.006
84	A	108	ASN	0	-0.015	-0.008	4.592	-11.642	-11.579	-0.001	-0.016	-0.046	0.000
85	A	109	SER	0	0.083	0.039	5.609	1.841	1.841	0.000	0.000	0.000	0.000
86	A	110	ARG	1	0.946	0.963	7.234	-23.222	-23.222	0.000	0.000	0.000	0.000
87	A	111	ASN	0	0.026	0.002	6.797	-5.114	-5.114	0.000	0.000	0.000	0.000
88	A	112	PHE	0	0.057	0.039	3.706	-4.381	-3.548	0.010	-0.252	-0.591	0.001
89	A	113	MET	0	-0.014	0.012	5.733	-4.785	-4.817	-0.001	-0.001	0.034	0.000
90	A	114	LYS	1	0.938	0.973	9.353	-28.438	-28.438	0.000	0.000	0.000	0.000
91	A	115	THR	0	-0.051	-0.017	7.307	-2.550	-2.550	0.000	0.000	0.000	0.000
92	A	116	TYR	0	0.015	0.004	5.752	-3.656	-3.656	0.000	0.000	0.000	0.000
93	A	117	GLY	0	-0.002	-0.005	11.449	-1.912	-1.912	0.000	0.000	0.000	0.000
94	A	118	ASN	0	-0.067	-0.025	12.508	-2.297	-2.297	0.000	0.000	0.000	0.000
95	A	119	THR	0	0.026	-0.003	13.100	1.723	1.723	0.000	0.000	0.000	0.000
96	A	120	VAL	0	0.027	0.007	15.261	0.447	0.447	0.000	0.000	0.000	0.000
97	A	121	GLY	0	-0.044	-0.017	13.241	0.151	0.151	0.000	0.000	0.000	0.000
98	A	122	VAL	0	0.006	0.007	14.166	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.017	0.019	12.843	0.945	0.945	0.000	0.000	0.000	0.000
100	A	124	PRO	0	0.081	-0.009	16.855	-0.595	-0.595	0.000	0.000	0.000	0.000
101	A	125	PHE	0	-0.020	-0.013	13.705	-0.090	-0.090	0.000	0.000	0.000	0.000
102	A	126	THR	0	0.037	0.023	15.291	1.173	1.173	0.000	0.000	0.000	0.000
103	A	127	VAL	0	-0.020	0.006	13.884	-0.703	-0.703	0.000	0.000	0.000	0.000
104	A	128	VAL	0	0.014	0.012	16.260	0.436	0.436	0.000	0.000	0.000	0.000
105	A	129	GLU	-1	-0.752	-0.863	13.165	20.763	20.763	0.000	0.000	0.000	0.000
106	A	130	ALA	0	0.065	0.036	17.580	-0.305	-0.305	0.000	0.000	0.000	0.000
107	A	131	PRO	0	0.015	-0.001	14.589	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	132	LYS	1	0.903	0.949	16.714	-14.144	-14.144	0.000	0.000	0.000	0.000
109	A	133	CYS	0	-0.006	-0.015	19.318	-0.581	-0.581	0.000	0.000	0.000	0.000
110	A	134	GLY	0	0.005	0.031	18.013	-0.249	-0.249	0.000	0.000	0.000	0.000
111	A	135	TYR	0	-0.025	-0.017	19.086	0.258	0.258	0.000	0.000	0.000	0.000
112	A	136	ARG	1	0.845	0.901	12.025	-20.769	-20.769	0.000	0.000	0.000	0.000
113	A	137	GLN	0	0.009	0.025	18.895	-0.470	-0.470	0.000	0.000	0.000	0.000
114	A	138	THR	0	0.011	-0.004	18.219	0.382	0.382	0.000	0.000	0.000	0.000
115	A	139	ILE	0	-0.021	-0.005	19.797	-0.651	-0.651	0.000	0.000	0.000	0.000
116	A	140	THR	0	-0.015	0.003	21.893	0.304	0.304	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.011	-0.003	24.324	-0.441	-0.441	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.833	-0.897	24.739	10.905	10.905	0.000	0.000	0.000	0.000
119	A	143	VAL	0	-0.013	-0.002	20.930	-0.143	-0.143	0.000	0.000	0.000	0.000
120	A	144	ASN	0	0.000	-0.027	24.344	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.773	-0.894	26.700	10.296	10.296	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.830	0.907	28.612	-9.345	-9.345	0.000	0.000	0.000	0.000
123	A	147	SER	0	0.017	0.013	26.101	0.057	0.057	0.000	0.000	0.000	0.000
124	A	148	LEU	0	0.001	0.000	21.707	0.265	0.265	0.000	0.000	0.000	0.000
125	A	149	THR	0	-0.028	-0.025	25.000	0.109	0.109	0.000	0.000	0.000	0.000
126	A	150	ASP	-1	-0.831	-0.883	27.657	9.677	9.677	0.000	0.000	0.000	0.000
127	A	151	ALA	0	0.019	0.011	23.271	0.004	0.004	0.000	0.000	0.000	0.000
128	A	152	VAL	0	0.000	-0.001	21.992	0.206	0.206	0.000	0.000	0.000	0.000
129	A	153	LYS	1	0.965	0.987	24.259	-9.101	-9.101	0.000	0.000	0.000	0.000
130	A	154	LEU	0	0.013	0.013	26.121	-0.215	-0.215	0.000	0.000	0.000	0.000
131	A	155	ALA	0	0.021	0.019	21.813	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	156	HIS	0	-0.008	-0.014	23.892	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	157	SER	0	-0.131	-0.057	25.601	-0.209	-0.209	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.872	0.944	24.334	-11.156	-11.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)