FMO DATABASE

FMODB ID: 988Y2

Calculation Name: 3QMQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QMQ

Chain ID: A

ChEMBL ID:

UniProt ID: P64461

Base Structure: X-ray

Registration Date: 2023-09-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-751831.28868
FMO2-HF: Nuclear repulsion	711823.501783
FMO2-HF: Total energy	-40007.786896
FMO2-MP2: Total energy	-40123.916936

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-8.454	-18.269	27.578	-9.151	-8.612	-0.06

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.049

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	2	HIS	0	0.018	0.023	3.837	-1.698	-0.301	-0.018	-0.659	-0.720	0.001
4	A	3	VAL	0	0.033	0.011	6.067	0.130	0.130	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.076	-0.035	8.783	0.086	0.086	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.032	0.022	12.512	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.073	-0.050	15.074	0.024	0.024	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.825	-0.910	18.482	-0.180	-0.180	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.048	-0.053	21.704	0.020	0.020	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.009	0.014	24.612	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.010	0.008	28.194	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	HIS	0	0.039	0.013	30.806	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.850	-0.935	34.273	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.954	-0.973	35.776	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.896	0.944	34.062	0.034	0.034	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.018	0.009	30.788	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.909	-0.963	31.093	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.867	-0.923	32.188	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.031	-0.018	23.922	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.006	0.000	27.239	0.001	0.001	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.960	-0.979	27.530	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.052	-0.032	27.115	0.009	0.009	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.038	-0.017	20.193	0.010	0.010	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.950	0.998	23.633	0.037	0.037	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.012	-0.009	24.473	0.016	0.016	0.000	0.000	0.000	0.000
26	A	25	ASN	0	0.016	0.005	20.852	0.030	0.030	0.000	0.000	0.000	0.000
27	A	26	HIS	0	-0.026	-0.012	18.173	0.029	0.029	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.015	-0.005	19.962	0.016	0.016	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.009	0.012	21.565	0.016	0.016	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.026	-0.040	17.123	0.030	0.030	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.063	-0.028	15.855	0.032	0.032	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.024	-0.007	16.424	0.047	0.047	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.786	-0.851	15.817	0.201	0.201	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.888	-0.950	14.979	0.409	0.409	0.000	0.000	0.000	0.000
35	A	34	GLY	0	-0.030	-0.026	11.255	0.093	0.093	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.039	-0.033	10.440	0.042	0.042	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.037	-0.006	5.640	0.148	0.148	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.946	0.957	7.831	0.369	0.369	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.042	0.030	11.847	0.008	0.008	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.904	-0.927	14.305	-0.262	-0.262	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.001	-0.014	16.650	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.036	-0.023	16.827	0.000	0.000	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.012	-0.017	21.035	0.012	0.012	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.826	-0.905	24.420	-0.196	-0.196	0.000	0.000	0.000	0.000
45	A	44	PRO	0	-0.035	-0.023	24.753	0.013	0.013	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.961	-0.972	27.865	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.055	-0.009	29.092	0.012	0.012	0.000	0.000	0.000	0.000
48	A	47	ASN	0	0.035	-0.002	29.020	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.035	0.031	29.919	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.892	0.961	25.119	0.147	0.147	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.003	-0.012	23.413	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.068	-0.072	18.785	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.028	-0.001	16.875	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.008	-0.004	8.885	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.903	-0.952	12.711	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.009	-0.015	7.442	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.001	0.001	8.381	0.144	0.144	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.940	0.948	6.011	-1.224	-1.224	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.861	-0.922	5.347	1.436	1.436	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.914	-0.972	7.820	0.361	0.361	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.869	-0.923	10.763	0.512	0.512	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.060	-0.021	10.587	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.012	-0.010	10.500	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.040	-0.032	13.161	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.035	0.021	15.756	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	65	HIS	1	0.859	0.936	15.758	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.918	0.950	16.386	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.111	-0.057	19.966	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.006	0.013	20.139	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.031	-0.005	22.968	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	70	HIS	0	0.010	0.003	19.857	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.005	0.014	20.547	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.927	0.960	23.205	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.016	-0.016	26.321	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.019	0.002	24.534	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.052	-0.021	24.416	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.019	0.010	26.916	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.936	0.967	30.004	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.008	0.001	25.043	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.925	-0.944	29.508	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.036	-0.015	31.760	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.067	-0.044	30.001	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.048	0.000	25.805	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.016	0.001	30.894	0.003	0.003	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.002	-0.004	30.517	0.002	0.002	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.022	-0.012	27.044	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.966	0.998	21.898	0.033	0.033	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.952	0.984	22.118	0.138	0.138	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.921	0.967	16.091	0.099	0.099	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.968	0.983	15.242	0.407	0.407	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.023	0.022	10.959	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.032	-0.019	8.885	0.036	0.036	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.047	0.018	4.760	0.335	0.343	-0.001	-0.002	-0.005	0.000
94	A	93	GLY	0	0.009	0.003	3.868	-0.528	0.085	0.003	-0.292	-0.324	0.000
95	A	94	LEU	0	0.010	-0.008	1.966	-0.242	-7.410	14.807	-3.814	-3.825	-0.032
96	A	95	MET	0	-0.016	-0.019	2.992	-2.410	-1.013	0.321	-0.620	-1.098	-0.007
97	A	96	PRO	0	0.039	0.043	1.763	-5.723	-11.785	12.466	-3.764	-2.640	-0.022

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)