FMO DATABASE

FMODB ID: MVQKZ

Calculation Name: 3SIR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SIR

Chain ID: B

ChEMBL ID:

UniProt ID: O01382

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1877473.984403
FMO2-HF: Nuclear repulsion	1806378.028826
FMO2-HF: Total energy	-71095.955577
FMO2-MP2: Total energy	-71296.485582

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(B:10:ALA)

Summations of interaction energy for fragment #1(B:10:ALA)

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.
-1.415	1.997	0.816	-1.788	-2.439	0.002

Interaction energy analysis for fragmet #1(B:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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	B	12	GLU	-1	-0.800	-0.898	3.426	-2.505	-0.206	-0.008	-1.154	-1.136	0.005
4	B	13	TYR	0	-0.074	-0.067	3.744	-0.242	0.106	0.006	-0.124	-0.230	-0.001
5	B	14	ASN	0	0.010	-0.006	5.858	0.040	0.040	0.000	0.000	0.000	0.000
6	B	15	MET	0	-0.059	-0.009	6.922	0.065	0.065	0.000	0.000	0.000	0.000
7	B	16	ARG	1	0.950	0.959	10.418	0.051	0.051	0.000	0.000	0.000	0.000
8	B	17	HIS	0	-0.051	-0.015	9.758	0.128	0.128	0.000	0.000	0.000	0.000
9	B	18	LYS	1	0.874	0.926	13.626	-0.086	-0.086	0.000	0.000	0.000	0.000
10	B	19	ASN	0	-0.015	-0.010	17.386	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.882	0.953	14.719	0.158	0.158	0.000	0.000	0.000	0.000
12	B	21	GLY	0	0.059	0.005	16.227	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	22	MET	0	-0.026	0.004	18.767	0.000	0.000	0.000	0.000	0.000	0.000
14	B	23	ALA	0	0.009	0.005	21.462	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	24	LEU	0	-0.006	0.003	23.766	0.011	0.011	0.000	0.000	0.000	0.000
16	B	25	ILE	0	0.018	0.012	26.546	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	26	PHE	0	0.030	0.011	27.213	0.010	0.010	0.000	0.000	0.000	0.000
18	B	27	ASN	0	0.004	-0.014	31.331	0.002	0.002	0.000	0.000	0.000	0.000
19	B	43	ASN	0	0.037	0.004	37.988	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	44	VAL	0	0.098	0.034	36.681	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	45	ASP	-1	-0.814	-0.902	32.954	-0.100	-0.100	0.000	0.000	0.000	0.000
22	B	46	CYS	0	-0.009	-0.006	31.984	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	47	GLU	-1	-0.853	-0.880	31.876	-0.068	-0.068	0.000	0.000	0.000	0.000
24	B	48	ASN	0	0.020	0.024	31.143	0.003	0.003	0.000	0.000	0.000	0.000
25	B	49	LEU	0	0.074	0.042	25.372	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	50	THR	0	0.000	-0.016	27.260	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	51	ARG	1	0.853	0.891	28.059	0.079	0.079	0.000	0.000	0.000	0.000
28	B	52	VAL	0	-0.004	0.003	24.222	0.001	0.001	0.000	0.000	0.000	0.000
29	B	53	LEU	0	0.008	-0.006	21.905	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	54	LYS	1	0.871	0.932	23.248	0.060	0.060	0.000	0.000	0.000	0.000
31	B	55	GLN	0	-0.007	0.014	24.972	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	56	LEU	0	-0.077	-0.027	19.381	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	57	ASP	-1	-0.831	-0.906	19.872	-0.113	-0.113	0.000	0.000	0.000	0.000
34	B	58	PHE	0	-0.016	-0.019	17.916	0.003	0.003	0.000	0.000	0.000	0.000
35	B	59	GLU	-1	-0.815	-0.895	21.958	-0.040	-0.040	0.000	0.000	0.000	0.000
36	B	60	VAL	0	-0.066	-0.033	24.803	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	61	THR	0	-0.031	-0.005	26.947	0.008	0.008	0.000	0.000	0.000	0.000
38	B	62	VAL	0	0.026	0.002	29.441	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	63	TYR	0	0.031	0.012	29.072	0.008	0.008	0.000	0.000	0.000	0.000
40	B	64	LYS	1	0.866	0.914	33.806	0.055	0.055	0.000	0.000	0.000	0.000
41	B	65	ASP	-1	-0.879	-0.938	37.192	-0.039	-0.039	0.000	0.000	0.000	0.000
42	B	66	CYS	0	-0.057	-0.021	36.075	0.001	0.001	0.000	0.000	0.000	0.000
43	B	67	ARG	1	0.910	0.925	36.954	0.040	0.040	0.000	0.000	0.000	0.000
44	B	68	TYR	0	0.018	0.001	34.868	0.002	0.002	0.000	0.000	0.000	0.000
45	B	69	LYS	1	1.007	0.991	34.174	0.036	0.036	0.000	0.000	0.000	0.000
46	B	70	ASP	-1	-0.712	-0.814	35.000	-0.035	-0.035	0.000	0.000	0.000	0.000
47	B	71	ILE	0	-0.009	0.032	30.102	0.001	0.001	0.000	0.000	0.000	0.000
48	B	72	LEU	0	-0.012	-0.008	30.085	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	73	ARG	1	0.943	0.968	29.970	0.032	0.032	0.000	0.000	0.000	0.000
50	B	74	THR	0	-0.016	-0.027	29.408	0.004	0.004	0.000	0.000	0.000	0.000
51	B	75	ILE	0	-0.041	-0.019	24.940	0.001	0.001	0.000	0.000	0.000	0.000
52	B	76	GLU	-1	-0.938	-0.958	25.878	-0.023	-0.023	0.000	0.000	0.000	0.000
53	B	77	TYR	0	0.038	0.008	26.525	0.006	0.006	0.000	0.000	0.000	0.000
54	B	78	SER	0	-0.074	-0.046	24.554	0.005	0.005	0.000	0.000	0.000	0.000
55	B	79	ALA	0	0.007	0.001	22.061	0.001	0.001	0.000	0.000	0.000	0.000
56	B	80	SER	0	-0.070	-0.023	22.410	0.011	0.011	0.000	0.000	0.000	0.000
57	B	81	GLN	0	-0.012	0.003	23.165	0.013	0.013	0.000	0.000	0.000	0.000
58	B	82	ASN	0	0.051	0.026	19.955	0.009	0.009	0.000	0.000	0.000	0.000
59	B	83	HIS	0	0.022	0.007	17.137	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	84	SER	0	-0.011	-0.033	15.641	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	85	ASP	-1	-0.884	-0.919	15.168	0.117	0.117	0.000	0.000	0.000	0.000
62	B	86	SER	0	-0.019	-0.010	15.886	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	87	ASP	-1	-0.741	-0.861	12.255	-0.108	-0.108	0.000	0.000	0.000	0.000
64	B	88	CYS	0	-0.102	-0.049	12.234	-0.055	-0.055	0.000	0.000	0.000	0.000
65	B	89	ILE	0	0.005	0.007	14.832	0.039	0.039	0.000	0.000	0.000	0.000
66	B	90	LEU	0	-0.023	0.000	18.044	-0.033	-0.033	0.000	0.000	0.000	0.000
67	B	91	VAL	0	0.022	0.008	20.587	0.022	0.022	0.000	0.000	0.000	0.000
68	B	92	ALA	0	-0.001	0.002	23.635	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	93	ILE	0	0.007	0.002	26.317	0.013	0.013	0.000	0.000	0.000	0.000
70	B	94	LEU	0	-0.021	-0.015	29.455	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	95	SER	0	0.016	0.015	32.331	0.010	0.010	0.000	0.000	0.000	0.000
72	B	96	HIS	1	0.879	0.930	35.513	0.078	0.078	0.000	0.000	0.000	0.000
73	B	114	ILE	0	0.007	-0.011	27.051	0.000	0.000	0.000	0.000	0.000	0.000
74	B	115	TRP	0	0.063	0.028	22.000	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	116	SER	0	-0.034	-0.012	22.300	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	117	PHE	0	0.087	0.034	22.780	0.008	0.008	0.000	0.000	0.000	0.000
77	B	118	PHE	0	0.032	-0.006	18.555	0.007	0.007	0.000	0.000	0.000	0.000
78	B	119	THR	0	-0.051	-0.015	17.455	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	120	ALA	0	0.056	0.039	14.160	0.015	0.015	0.000	0.000	0.000	0.000
80	B	121	ASN	0	-0.002	-0.008	16.029	0.027	0.027	0.000	0.000	0.000	0.000
81	B	122	HIS	0	-0.023	-0.005	19.065	0.014	0.014	0.000	0.000	0.000	0.000
82	B	123	CYS	0	-0.068	-0.029	18.303	0.005	0.005	0.000	0.000	0.000	0.000
83	B	124	PRO	0	0.047	0.029	15.780	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	125	SER	0	-0.029	-0.020	14.717	0.021	0.021	0.000	0.000	0.000	0.000
85	B	126	LEU	0	-0.034	-0.013	13.736	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	127	ALA	0	0.037	0.020	12.136	-0.042	-0.042	0.000	0.000	0.000	0.000
87	B	128	GLY	0	0.023	0.021	8.052	0.075	0.075	0.000	0.000	0.000	0.000
88	B	129	LYS	1	0.804	0.918	7.920	-0.061	-0.061	0.000	0.000	0.000	0.000
89	B	130	PRO	0	0.018	0.011	9.709	0.005	0.005	0.000	0.000	0.000	0.000
90	B	131	LYS	1	0.818	0.911	12.385	0.249	0.249	0.000	0.000	0.000	0.000
91	B	132	LEU	0	-0.031	-0.011	15.206	-0.015	-0.015	0.000	0.000	0.000	0.000
92	B	133	PHE	0	0.008	0.008	18.347	0.037	0.037	0.000	0.000	0.000	0.000
93	B	134	PHE	0	0.016	0.013	20.283	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	135	ILE	0	-0.001	-0.008	24.573	0.018	0.018	0.000	0.000	0.000	0.000
95	B	136	GLN	0	0.007	0.024	27.795	-0.011	-0.011	0.000	0.000	0.000	0.000
96	B	137	ALA	0	0.028	0.010	31.085	0.010	0.010	0.000	0.000	0.000	0.000
97	B	138	CYS	0	-0.031	-0.034	33.418	0.000	0.000	0.000	0.000	0.000	0.000
98	B	163	SER	0	0.041	0.025	33.442	0.001	0.001	0.000	0.000	0.000	0.000
99	B	164	TYR	0	-0.068	-0.044	25.578	0.005	0.005	0.000	0.000	0.000	0.000
100	B	165	LYS	1	0.983	0.998	27.437	0.104	0.104	0.000	0.000	0.000	0.000
101	B	166	ILE	0	0.067	0.004	23.347	0.003	0.003	0.000	0.000	0.000	0.000
102	B	167	PRO	0	-0.081	-0.020	22.514	0.003	0.003	0.000	0.000	0.000	0.000
103	B	168	VAL	0	0.027	0.009	18.980	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	169	HIS	0	0.021	0.003	15.394	-0.052	-0.052	0.000	0.000	0.000	0.000
105	B	170	ALA	0	0.068	0.043	11.413	-0.026	-0.026	0.000	0.000	0.000	0.000
106	B	171	ASP	-1	-0.790	-0.868	9.146	-0.577	-0.577	0.000	0.000	0.000	0.000
107	B	172	PHE	0	0.008	0.007	12.141	0.056	0.056	0.000	0.000	0.000	0.000
108	B	173	LEU	0	0.002	0.001	15.858	-0.048	-0.048	0.000	0.000	0.000	0.000
109	B	174	ILE	0	-0.023	-0.026	17.639	0.036	0.036	0.000	0.000	0.000	0.000
110	B	175	ALA	0	0.003	0.022	21.426	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	176	TYR	0	0.026	0.004	23.507	0.021	0.021	0.000	0.000	0.000	0.000
112	B	177	SER	0	0.001	0.015	27.063	0.001	0.001	0.000	0.000	0.000	0.000
113	B	178	THR	0	-0.023	-0.027	30.329	0.004	0.004	0.000	0.000	0.000	0.000
114	B	179	VAL	0	0.009	0.022	33.933	0.000	0.000	0.000	0.000	0.000	0.000
115	B	180	PRO	0	0.024	0.031	36.667	0.006	0.006	0.000	0.000	0.000	0.000
116	B	189	THR	0	-0.004	-0.016	41.769	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	190	ARG	1	0.927	0.957	37.425	0.087	0.087	0.000	0.000	0.000	0.000
118	B	191	GLY	0	-0.004	0.011	36.790	0.000	0.000	0.000	0.000	0.000	0.000
119	B	192	SER	0	0.013	-0.003	33.283	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	193	TRP	0	0.119	0.049	34.196	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	194	PHE	0	0.035	0.026	25.922	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	195	MET	0	0.007	0.000	28.053	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	196	GLN	0	0.003	-0.001	30.085	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	197	SER	0	0.050	0.010	29.319	0.000	0.000	0.000	0.000	0.000	0.000
125	B	198	LEU	0	-0.016	-0.001	23.311	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	199	CYS	0	-0.080	-0.040	25.380	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	200	ALA	0	0.004	0.006	27.221	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	201	GLU	-1	-0.822	-0.901	24.062	-0.201	-0.201	0.000	0.000	0.000	0.000
129	B	202	LEU	0	0.047	0.010	20.565	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	203	ALA	0	-0.015	-0.001	23.162	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	204	ALA	0	-0.044	-0.003	24.767	0.014	0.014	0.000	0.000	0.000	0.000
132	B	205	ASN	0	-0.061	-0.060	21.844	0.005	0.005	0.000	0.000	0.000	0.000
133	B	206	GLY	0	0.008	0.014	20.052	-0.030	-0.030	0.000	0.000	0.000	0.000
134	B	207	LYS	1	0.787	0.868	17.704	0.118	0.118	0.000	0.000	0.000	0.000
135	B	208	ARG	1	0.855	0.942	17.333	0.165	0.165	0.000	0.000	0.000	0.000
136	B	209	LEU	0	-0.002	0.001	17.303	-0.026	-0.026	0.000	0.000	0.000	0.000
137	B	210	ASP	-1	-0.854	-0.904	13.065	-0.616	-0.616	0.000	0.000	0.000	0.000
138	B	211	ILE	0	0.003	-0.015	14.307	0.050	0.050	0.000	0.000	0.000	0.000
139	B	212	LEU	0	0.020	0.010	13.838	0.060	0.060	0.000	0.000	0.000	0.000
140	B	213	THR	0	-0.012	-0.003	17.129	0.065	0.065	0.000	0.000	0.000	0.000
141	B	214	LEU	0	-0.011	0.009	18.561	0.048	0.048	0.000	0.000	0.000	0.000
142	B	215	LEU	0	0.005	-0.024	19.071	0.038	0.038	0.000	0.000	0.000	0.000
143	B	216	THR	0	0.019	0.001	20.565	0.028	0.028	0.000	0.000	0.000	0.000
144	B	217	PHE	0	0.014	-0.003	21.644	0.023	0.023	0.000	0.000	0.000	0.000
145	B	218	VAL	0	-0.053	-0.016	24.317	0.023	0.023	0.000	0.000	0.000	0.000
146	B	219	CYS	0	-0.048	-0.024	24.934	0.017	0.017	0.000	0.000	0.000	0.000
147	B	220	GLN	0	0.000	-0.005	27.384	0.002	0.002	0.000	0.000	0.000	0.000
148	B	221	ARG	1	0.910	0.946	28.865	0.167	0.167	0.000	0.000	0.000	0.000
149	B	222	VAL	0	-0.052	-0.019	29.859	0.010	0.010	0.000	0.000	0.000	0.000
150	B	223	ALA	0	-0.079	-0.044	31.746	0.009	0.009	0.000	0.000	0.000	0.000
151	B	224	VAL	0	-0.001	0.013	33.268	0.006	0.006	0.000	0.000	0.000	0.000
152	B	225	ASP	-1	-0.917	-0.947	33.847	-0.125	-0.125	0.000	0.000	0.000	0.000
153	B	226	PHE	0	-0.087	-0.039	36.600	0.007	0.007	0.000	0.000	0.000	0.000
154	B	227	GLU	-1	-0.898	-0.948	38.743	-0.101	-0.101	0.000	0.000	0.000	0.000
155	B	228	SER	0	-0.001	-0.014	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	229	CYS	0	-0.067	-0.018	44.642	0.005	0.005	0.000	0.000	0.000	0.000
157	B	241	GLN	0	0.023	-0.005	34.112	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	242	ILE	0	0.018	0.019	29.081	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	243	PRO	0	-0.035	-0.021	26.433	0.002	0.002	0.000	0.000	0.000	0.000
160	B	244	CYS	0	-0.013	0.007	26.564	-0.014	-0.014	0.000	0.000	0.000	0.000
161	B	245	ILE	0	0.021	-0.007	20.101	0.001	0.001	0.000	0.000	0.000	0.000
162	B	246	THR	0	-0.012	0.004	20.603	-0.016	-0.016	0.000	0.000	0.000	0.000
163	B	247	THR	0	0.008	-0.009	14.620	0.009	0.009	0.000	0.000	0.000	0.000
164	B	248	MET	0	0.008	0.002	14.289	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	249	LEU	0	-0.080	-0.034	10.998	-0.053	-0.053	0.000	0.000	0.000	0.000
166	B	250	THR	0	-0.041	-0.022	7.225	-0.126	-0.126	0.000	0.000	0.000	0.000
167	B	251	ARG	1	0.861	0.935	2.299	0.250	1.015	0.818	-0.510	-1.073	-0.002
168	B	252	ILE	0	0.027	0.024	7.292	0.535	0.535	0.000	0.000	0.000	0.000
169	B	253	LEU	0	0.000	0.000	8.421	0.006	0.006	0.000	0.000	0.000	0.000
170	B	254	ARG	1	0.946	0.941	10.258	0.781	0.781	0.000	0.000	0.000	0.000
171	B	255	PHE	0	0.001	0.004	12.139	0.025	0.025	0.000	0.000	0.000	0.000
172	B	256	SER	0	0.023	0.017	12.139	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:ALA)