FMO DATABASE

FMODB ID: MNZRZ

Calculation Name: 4I6J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I6J

Chain ID: C

ChEMBL ID:

UniProt ID: Q9R194

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	OptH
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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1016259.104276
FMO2-HF: Nuclear repulsion	963753.727725
FMO2-HF: Total energy	-52505.376551
FMO2-MP2: Total energy	-52658.040626

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:3:SER)

Summations of interaction energy for fragment #1(C:3:SER)

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.
-28.797	-33.347	30.085	-12.65	-12.884	-0.02

Interaction energy analysis for fragmet #1(C:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.010

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	5	LYS	1	0.942	0.973	3.820	-2.191	-0.433	-0.025	-0.949	-0.783	0.005
4	C	6	LEU	0	-0.045	-0.025	6.874	-0.029	-0.029	0.000	0.000	0.000	0.000
5	C	7	GLN	0	0.012	0.018	10.269	-0.102	-0.102	0.000	0.000	0.000	0.000
6	C	8	SER	0	-0.050	-0.001	13.777	0.021	0.021	0.000	0.000	0.000	0.000
7	C	9	SER	0	0.006	0.012	16.787	-0.009	-0.009	0.000	0.000	0.000	0.000
8	C	10	ASP	-1	-0.968	-0.977	20.429	0.132	0.132	0.000	0.000	0.000	0.000
9	C	11	GLY	0	0.000	0.009	19.867	-0.009	-0.009	0.000	0.000	0.000	0.000
10	C	12	GLU	-1	-0.969	-1.036	16.710	0.254	0.254	0.000	0.000	0.000	0.000
11	C	13	ILE	0	-0.011	-0.006	13.851	0.005	0.005	0.000	0.000	0.000	0.000
12	C	14	PHE	0	-0.009	-0.006	10.560	-0.022	-0.022	0.000	0.000	0.000	0.000
13	C	15	GLU	-1	-0.893	-0.962	6.078	1.161	1.161	0.000	0.000	0.000	0.000
14	C	16	VAL	0	-0.026	-0.015	5.017	-0.716	-0.599	-0.001	-0.017	-0.098	0.000
15	C	17	ASP	-1	-0.827	-0.901	1.743	-19.214	-20.220	22.969	-14.578	-7.385	-0.049
16	C	18	VAL	0	-0.027	-0.024	2.529	-0.154	-5.524	2.692	5.280	-2.603	0.020
17	C	19	GLU	-1	-0.958	-0.963	1.858	-8.133	-8.236	4.451	-2.370	-1.977	0.004
18	C	20	ILE	0	-0.007	-0.005	4.448	-0.353	-0.299	-0.001	-0.016	-0.038	0.000
19	C	21	ALA	0	0.024	0.036	5.853	-0.078	-0.078	0.000	0.000	0.000	0.000
20	C	22	LYS	1	0.943	0.953	7.751	0.159	0.159	0.000	0.000	0.000	0.000
21	C	23	GLN	0	-0.026	-0.037	9.589	-0.034	-0.034	0.000	0.000	0.000	0.000
22	C	24	SER	0	0.040	0.034	8.612	-0.196	-0.196	0.000	0.000	0.000	0.000
23	C	25	VAL	0	0.065	0.016	11.238	0.101	0.101	0.000	0.000	0.000	0.000
24	C	26	THR	0	-0.008	0.030	14.417	0.052	0.052	0.000	0.000	0.000	0.000
25	C	27	ILE	0	-0.005	-0.014	11.027	-0.029	-0.029	0.000	0.000	0.000	0.000
26	C	28	LYS	1	0.897	0.955	11.447	-0.663	-0.663	0.000	0.000	0.000	0.000
27	C	29	THR	0	-0.068	-0.041	12.476	-0.128	-0.128	0.000	0.000	0.000	0.000
28	C	30	MET	0	0.028	0.011	13.326	-0.086	-0.086	0.000	0.000	0.000	0.000
29	C	31	LEU	0	-0.015	-0.019	9.372	-0.047	-0.047	0.000	0.000	0.000	0.000
30	C	32	GLU	-1	-0.999	-0.986	11.740	0.792	0.792	0.000	0.000	0.000	0.000
31	C	33	ASP	-1	-0.975	-0.973	13.332	0.315	0.315	0.000	0.000	0.000	0.000
32	C	44	PRO	0	-0.025	-0.005	8.448	-0.022	-0.022	0.000	0.000	0.000	0.000
33	C	45	VAL	0	-0.018	-0.036	11.165	-0.045	-0.045	0.000	0.000	0.000	0.000
34	C	46	PRO	0	-0.040	-0.010	12.011	-0.068	-0.068	0.000	0.000	0.000	0.000
35	C	47	LEU	0	0.018	0.019	13.203	-0.007	-0.007	0.000	0.000	0.000	0.000
36	C	48	PRO	0	0.042	0.022	15.937	-0.039	-0.039	0.000	0.000	0.000	0.000
37	C	49	ASN	0	-0.014	-0.043	19.036	0.008	0.008	0.000	0.000	0.000	0.000
38	C	50	VAL	0	0.060	0.052	17.371	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	51	ASN	0	0.041	0.026	18.068	-0.031	-0.031	0.000	0.000	0.000	0.000
40	C	52	ALA	0	0.115	0.042	15.329	0.034	0.034	0.000	0.000	0.000	0.000
41	C	53	ALA	0	0.020	0.007	15.663	-0.022	-0.022	0.000	0.000	0.000	0.000
42	C	54	ILE	0	-0.088	-0.073	15.427	-0.016	-0.016	0.000	0.000	0.000	0.000
43	C	55	LEU	0	0.040	0.005	10.162	0.031	0.031	0.000	0.000	0.000	0.000
44	C	56	LYS	1	1.015	0.995	12.568	0.202	0.202	0.000	0.000	0.000	0.000
45	C	57	LYN	0	-0.030	0.034	14.019	-0.028	-0.028	0.000	0.000	0.000	0.000
46	C	58	VAL	0	0.052	0.007	11.974	-0.029	-0.029	0.000	0.000	0.000	0.000
47	C	59	ILE	0	-0.021	0.001	8.362	0.014	0.014	0.000	0.000	0.000	0.000
48	C	60	GLN	0	-0.114	-0.035	12.384	-0.068	-0.068	0.000	0.000	0.000	0.000
49	C	61	TRP	0	-0.007	-0.019	15.575	-0.010	-0.010	0.000	0.000	0.000	0.000
50	C	62	CYS	0	-0.070	-0.033	12.622	0.013	0.013	0.000	0.000	0.000	0.000
51	C	63	THR	0	0.016	0.002	12.556	-0.054	-0.054	0.000	0.000	0.000	0.000
52	C	64	HIS	0	-0.033	0.004	14.637	-0.035	-0.035	0.000	0.000	0.000	0.000
53	C	85	ILE	0	-0.018	-0.023	28.486	0.005	0.005	0.000	0.000	0.000	0.000
54	C	86	PRO	0	-0.034	0.006	24.371	-0.006	-0.006	0.000	0.000	0.000	0.000
55	C	87	VAL	0	-0.031	-0.017	25.511	0.008	0.008	0.000	0.000	0.000	0.000
56	C	88	TRP	0	0.058	0.015	18.074	-0.010	-0.010	0.000	0.000	0.000	0.000
57	C	89	ASP	-1	-0.754	-0.899	22.923	0.003	0.003	0.000	0.000	0.000	0.000
58	C	90	GLN	0	0.021	0.004	24.691	0.001	0.001	0.000	0.000	0.000	0.000
59	C	91	GLU	-1	-1.023	-1.009	24.931	-0.078	-0.078	0.000	0.000	0.000	0.000
60	C	92	PHE	0	0.011	0.001	19.776	0.001	0.001	0.000	0.000	0.000	0.000
61	C	93	LEU	0	-0.020	0.004	23.827	0.012	0.012	0.000	0.000	0.000	0.000
62	C	94	LYS	1	0.891	0.965	25.948	0.019	0.019	0.000	0.000	0.000	0.000
63	C	95	VAL	0	-0.016	0.001	24.965	-0.006	-0.006	0.000	0.000	0.000	0.000
64	C	96	ASP	-1	-0.842	-0.877	28.361	0.041	0.041	0.000	0.000	0.000	0.000
65	C	97	GLN	0	0.008	-0.012	29.555	0.003	0.003	0.000	0.000	0.000	0.000
66	C	98	GLY	0	0.009	0.004	30.480	0.006	0.006	0.000	0.000	0.000	0.000
67	C	99	THR	0	0.027	-0.046	24.601	0.012	0.012	0.000	0.000	0.000	0.000
68	C	100	LEU	0	-0.041	-0.021	25.652	0.011	0.011	0.000	0.000	0.000	0.000
69	C	101	PHE	0	-0.059	-0.034	26.893	0.009	0.009	0.000	0.000	0.000	0.000
70	C	102	GLU	-1	-0.861	-0.950	22.924	0.182	0.182	0.000	0.000	0.000	0.000
71	C	103	LEU	0	0.039	0.028	20.972	0.015	0.015	0.000	0.000	0.000	0.000
72	C	104	ILE	0	-0.033	-0.018	22.347	0.019	0.019	0.000	0.000	0.000	0.000
73	C	105	LEU	0	-0.045	-0.023	24.341	0.012	0.012	0.000	0.000	0.000	0.000
74	C	106	ALA	0	0.012	0.019	19.547	0.019	0.019	0.000	0.000	0.000	0.000
75	C	107	ALA	0	-0.083	-0.044	19.995	0.034	0.034	0.000	0.000	0.000	0.000
76	C	108	ASN	0	-0.026	0.010	20.274	0.033	0.033	0.000	0.000	0.000	0.000
77	C	109	TYR	0	0.001	-0.026	18.742	0.021	0.021	0.000	0.000	0.000	0.000
78	C	110	LEU	0	-0.094	-0.033	12.777	0.055	0.055	0.000	0.000	0.000	0.000
79	C	111	ASP	-1	-0.903	-0.946	17.478	0.295	0.295	0.000	0.000	0.000	0.000
80	C	112	ILE	0	0.093	0.136	16.822	0.006	0.006	0.000	0.000	0.000	0.000
81	C	113	LYS	1	0.894	0.949	19.419	-0.164	-0.164	0.000	0.000	0.000	0.000
82	C	114	GLY	0	-0.025	-0.012	20.616	-0.025	-0.025	0.000	0.000	0.000	0.000
83	C	115	LEU	0	0.092	-0.054	17.088	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	116	LEU	0	-0.005	0.008	20.835	-0.009	-0.009	0.000	0.000	0.000	0.000
85	C	117	ASP	-1	-0.911	-0.956	23.346	0.067	0.067	0.000	0.000	0.000	0.000
86	C	118	VAL	0	0.021	0.016	23.153	-0.015	-0.015	0.000	0.000	0.000	0.000
87	C	119	THR	0	-0.013	0.002	23.512	-0.013	-0.013	0.000	0.000	0.000	0.000
88	C	120	CYS	0	0.007	-0.002	26.147	-0.009	-0.009	0.000	0.000	0.000	0.000
89	C	121	LYS	1	0.923	0.944	28.544	-0.045	-0.045	0.000	0.000	0.000	0.000
90	C	122	THR	0	-0.037	-0.012	28.214	-0.012	-0.012	0.000	0.000	0.000	0.000
91	C	123	VAL	0	0.066	0.028	30.380	-0.006	-0.006	0.000	0.000	0.000	0.000
92	C	124	ALA	0	0.032	0.023	32.681	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	125	ASN	0	-0.068	-0.048	32.862	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	126	MET	0	-0.035	-0.004	32.497	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	127	ILE	0	0.022	0.018	36.513	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	128	LYS	1	0.822	0.912	36.042	-0.034	-0.034	0.000	0.000	0.000	0.000
97	C	129	GLY	0	0.029	0.008	40.753	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	130	LYS	1	0.868	0.962	40.496	-0.028	-0.028	0.000	0.000	0.000	0.000
99	C	131	THR	0	0.071	0.044	44.708	0.002	0.002	0.000	0.000	0.000	0.000
100	C	132	PRO	0	0.070	0.005	45.433	0.001	0.001	0.000	0.000	0.000	0.000
101	C	133	GLU	-1	-0.900	-0.959	45.514	0.035	0.035	0.000	0.000	0.000	0.000
102	C	134	GLU	-1	-0.935	-0.968	45.096	0.023	0.023	0.000	0.000	0.000	0.000
103	C	135	ILE	0	-0.039	-0.029	40.121	0.000	0.000	0.000	0.000	0.000	0.000
104	C	136	ARG	1	0.912	0.972	41.045	-0.037	-0.037	0.000	0.000	0.000	0.000
105	C	137	LYS	1	0.997	1.006	42.438	-0.022	-0.022	0.000	0.000	0.000	0.000
106	C	138	THR	0	-0.129	-0.073	39.386	0.000	0.000	0.000	0.000	0.000	0.000
107	C	139	PHE	0	0.021	0.002	34.344	0.002	0.002	0.000	0.000	0.000	0.000
108	C	140	ASN	0	-0.065	-0.039	37.938	0.002	0.002	0.000	0.000	0.000	0.000
109	C	141	ILE	0	-0.029	0.021	37.967	0.001	0.001	0.000	0.000	0.000	0.000
110	C	142	LYS	1	0.936	0.958	41.317	-0.053	-0.053	0.000	0.000	0.000	0.000
111	C	143	ASN	0	-0.005	-0.020	44.183	0.004	0.004	0.000	0.000	0.000	0.000
112	C	144	ASP	-1	-0.972	-0.978	44.925	0.055	0.055	0.000	0.000	0.000	0.000
113	C	145	PHE	0	0.012	0.017	46.066	0.001	0.001	0.000	0.000	0.000	0.000
114	C	146	THR	0	-0.054	-0.030	49.833	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	147	GLU	-1	-0.890	-0.962	53.319	0.030	0.030	0.000	0.000	0.000	0.000
116	C	148	GLU	-1	-0.981	-0.966	55.443	0.036	0.036	0.000	0.000	0.000	0.000
117	C	149	GLU	-1	-0.875	-0.952	50.591	0.046	0.046	0.000	0.000	0.000	0.000
118	C	150	GLU	-1	-0.802	-0.893	50.764	0.037	0.037	0.000	0.000	0.000	0.000
119	C	151	ALA	0	-0.024	-0.026	52.340	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	152	GLN	0	-0.049	-0.038	53.826	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	153	VAL	0	0.041	0.031	48.407	0.000	0.000	0.000	0.000	0.000	0.000
122	C	154	ARG	1	0.955	0.983	51.454	-0.027	-0.027	0.000	0.000	0.000	0.000
123	C	155	LYS	1	0.899	0.958	52.894	-0.031	-0.031	0.000	0.000	0.000	0.000
124	C	156	GLU	-1	-0.926	-0.978	51.293	0.039	0.039	0.000	0.000	0.000	0.000
125	C	157	ASN	0	-0.043	-0.037	47.851	0.000	0.000	0.000	0.000	0.000	0.000
126	C	158	GLN	0	0.021	0.028	51.149	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	159	TRP	0	-0.075	-0.032	52.979	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	160	CYS	0	-0.103	-0.042	48.906	0.001	0.001	0.000	0.000	0.000	0.000
129	C	161	GLU	-1	-0.957	-0.967	50.488	0.023	0.023	0.000	0.000	0.000	0.000
130	C	162	GLU	-1	-1.015	-1.004	52.038	0.020	0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:3:SER)