FMO DATABASE

FMODB ID: G55Q1

Calculation Name: 3QQN-A-Xray372

Preferred Name: Basigin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3QQN

Chain ID: A

ChEMBL ID: CHEMBL3580492

UniProt ID: P35613

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-926921.526951
FMO2-HF: Nuclear repulsion	880608.469634
FMO2-HF: Total energy	-46313.057317
FMO2-MP2: Total energy	-46447.946058

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:1:MET)

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

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.
-11.502	-10.07	7.316	-4.095	-4.653	0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.009

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

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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	3	GLY	0	-0.008	-0.004	3.843	-1.485	0.101	-0.016	-0.716	-0.853	0.002
4	A	4	PHE	0	-0.034	-0.026	5.722	0.418	0.418	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.007	-0.005	9.365	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.002	-0.004	11.605	0.130	0.130	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.001	0.016	14.246	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.027	0.028	15.530	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.012	-0.002	18.953	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.043	0.005	21.719	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.073	-0.037	24.208	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.036	0.027	27.790	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.857	0.933	29.641	0.127	0.127	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.034	0.017	33.510	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.049	0.023	36.516	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.050	-0.022	37.473	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.053	-0.022	36.046	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.004	0.002	31.894	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.041	-0.026	27.077	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.917	-0.957	25.304	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.053	-0.010	21.591	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.804	0.860	18.562	0.246	0.246	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.034	0.007	13.921	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.811	-0.891	13.800	-0.254	-0.254	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.002	-0.013	8.543	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.016	0.017	6.208	0.310	0.310	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.055	0.004	4.538	-1.272	-1.263	-0.001	-0.047	0.039	0.000
28	A	28	SER	0	-0.047	-0.007	3.594	-0.626	-0.263	0.001	-0.116	-0.248	0.001
29	A	29	PRO	0	0.037	-0.017	4.080	0.679	0.995	0.002	-0.051	-0.268	0.000
30	A	30	VAL	0	0.000	0.019	5.931	0.587	0.587	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.080	-0.023	5.827	0.176	0.176	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.797	-0.895	7.684	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.005	-0.019	9.676	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.007	0.012	12.283	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.036	-0.001	14.806	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.066	-0.030	15.373	0.036	0.036	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.027	-0.006	19.211	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.908	-0.947	22.515	-0.175	-0.175	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.019	0.031	24.622	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.044	0.007	28.035	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.034	0.023	30.402	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.009	-0.011	30.374	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.067	-0.034	31.298	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.913	-0.938	28.120	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.018	-0.015	24.537	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.058	-0.016	18.955	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.049	-0.030	21.286	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.040	-0.022	17.784	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.020	-0.014	20.324	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.021	-0.013	20.798	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.871	-0.952	22.985	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.098	0.047	24.653	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.068	-0.027	26.163	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.806	0.883	26.843	0.116	0.116	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.034	-0.035	31.079	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.851	-0.922	30.900	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.876	0.966	31.455	0.078	0.078	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.022	0.006	24.956	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.878	0.948	26.126	0.081	0.081	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.017	-0.011	19.450	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.032	0.035	21.977	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.018	-0.020	16.593	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.030	-0.007	17.426	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.007	-0.007	12.322	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.037	0.023	14.371	0.071	0.071	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.013	0.001	12.769	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.061	-0.032	11.183	0.022	0.022	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.009	0.007	10.861	0.070	0.070	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.016	0.021	12.550	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.012	-0.007	15.856	0.044	0.044	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.025	0.015	17.559	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.007	0.021	20.969	0.017	0.017	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.024	0.007	22.688	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.041	-0.023	26.034	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.848	-0.939	29.123	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.069	-0.043	32.771	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.037	-0.013	30.735	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.040	0.025	34.117	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.823	-0.926	34.198	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.909	-0.958	33.306	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.843	-0.913	30.051	-0.103	-0.103	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.025	0.005	29.011	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.018	0.006	27.482	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.030	-0.014	21.111	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.023	-0.037	21.484	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.800	-0.903	15.771	-0.403	-0.403	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.831	0.892	11.480	0.225	0.225	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.049	0.021	8.091	0.100	0.100	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.020	-0.022	5.228	-0.229	-0.229	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.012	-0.008	2.101	-9.933	-10.775	7.330	-3.165	-3.323	0.006
91	A	92	ASP	-1	-0.862	-0.929	5.427	0.545	0.545	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.014	-0.013	6.260	-0.126	-0.126	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.882	-0.942	9.441	0.134	0.134	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.746	0.845	8.245	-0.404	-0.404	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.050	-0.022	10.826	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.026	-0.007	14.185	0.024	0.024	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.080	0.057	13.439	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.042	-0.021	17.044	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.930	0.939	17.912	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.074	0.043	15.384	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.041	-0.017	15.113	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.943	0.956	11.303	0.044	0.044	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.004	0.044	7.587	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.920	0.964	8.737	0.230	0.230	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.040	0.023	7.415	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.029	-0.004	5.859	0.106	0.106	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.959	0.964	8.599	0.539	0.539	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.004	0.010	12.113	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.039	-0.028	14.226	0.052	0.052	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.004	0.018	18.036	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.009	0.005	21.213	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.015	-0.012	24.691	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.011	-0.001	27.555	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.022	-0.015	31.069	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.006	0.008	33.989	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.935	-0.955	37.302	-0.065	-0.065	0.000	0.000	0.000	0.000

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